5-[2-[(4-formylphenyl)methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[[4-(hydroxymethyl)phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methoxyethanamine;5-[2-[[4-[(2-methoxyethylamino)methyl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C78H83N11O10 — CID 158557457

IUPAC5-[2-[(4-formylphenyl)methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[[4-(hydroxymethyl)phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methoxyethanamine;5-[2-[[4-[(2-methoxyethylamino)methyl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCOCCN.COCCNCc1ccc(Cc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)cc1.N#Cc1cc(-c2ccnc(Cc3ccc(C=O)cc3)n2)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc(Cc3ccc(CO)cc3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C27H30N4O3.C24H23N3O3.C24H21N3O3.C3H9NO/c1-32-15-12-29-19-21-4-2-20(3-5-21)16-27-30-11-8-25(31-27)22-6-7-26(23(17-22)18-28)34-24-9-13-33-14-10-24;2*25-15-20-14-19(5-6-23(20)30-21-8-11-29-12-9-21)22-7-10-26-24(27-22)13-17-1-3-18(16-28)4-2-17;1-5-3-2-4/h2-8,11,17,24,29H,9-10,12-16,19H2,1H3;1-7,10,14,21,28H,8-9,11-13,16H2;1-7,10,14,16,21H,8-9,11-13H2;2-4H2,1H3
InChIKeyHQLSVPYXQYLESB-UHFFFAOYSA-N
MW1334.59 g/mol
LogP11.12
Rot. Bonds24

About 5-[2-[(4-formylphenyl)methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[[4-(hydroxymethyl)phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methoxyethanamine;5-[2-[[4-[(2-methoxyethylamino)methyl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[(4-formylphenyl)methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[[4-(hydroxymethyl)phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methoxyethanamine;5-[2-[[4-[(2-methoxyethylamino)methyl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 158557457) has the molecular formula C78H83N11O10 and a molecular weight of 1334.59 g/mol. Its IUPAC name is 5-[2-[(4-formylphenyl)methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[[4-(hydroxymethyl)phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methoxyethanamine;5-[2-[[4-[(2-methoxyethylamino)methyl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[(4-formylphenyl)methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[[4-(hydroxymethyl)phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methoxyethanamine;5-[2-[[4-[(2-methoxyethylamino)methyl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID158557457
Molecular FormulaC78H83N11O10
Molecular Weight1334.59 g/mol
Exact Mass1333.63
IUPAC Name5-[2-[(4-formylphenyl)methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[[4-(hydroxymethyl)phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methoxyethanamine;5-[2-[[4-[(2-methoxyethylamino)methyl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCOCCN.COCCNCc1ccc(Cc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)cc1.N#Cc1cc(-c2ccnc(Cc3ccc(C=O)cc3)n2)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc(Cc3ccc(CO)cc3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C27H30N4O3.C24H23N3O3.C24H21N3O3.C3H9NO/c1-32-15-12-29-19-21-4-2-20(3-5-21)16-27-30-11-8-25(31-27)22-6-7-26(23(17-22)18-28)34-24-9-13-33-14-10-24;2*25-15-20-14-19(5-6-23(20)30-21-8-11-29-12-9-21)22-7-10-26-24(27-22)13-17-1-3-18(16-28)4-2-17;1-5-3-2-4/h2-8,11,17,24,29H,9-10,12-16,19H2,1H3;1-7,10,14,21,28H,8-9,11-13,16H2;1-7,10,14,16,21H,8-9,11-13H2;2-4H2,1H3
InChIKeyHQLSVPYXQYLESB-UHFFFAOYSA-N
XLogP11.12
TPSA297.90 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001334.59
LogP ≤ 511.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[2-[(4-formylphenyl)methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[[4-(hydroxymethyl)phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methoxyethanamine;5-[2-[[4-[(2-methoxyethylamino)methyl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

4-[[4-[[4-(4-Cyano-2,6-dimethylphenoxy)-6-pyrimidin-5-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
CID 177379825
1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol
CID 127024625
[1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]methanol
CID 127024794
2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanol
CID 127035045
N-[(1S)-1-[3-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 127035048
2-[2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]ethanol
CID 127035049
2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine
CID 127035050
1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-pyridinyl]piperidin-4-ol
CID 127035203
2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine
CID 127037121
4-[4-[4-(1,1-Difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-(3-fluorophenyl)pyrimidin-2-yl]benzoic acid;4-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzoic acid;bis(4-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid);4-[4-(4-phenylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]benzoic acid
CID 157950491
1-[4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]phenyl]ethanone;(1S)-1-phenyl-2-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethanol
CID 158088547
4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzamide;4-[2-[[5-cyano-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidin-2-yl]amino]ethyl]benzoic acid;2-[2-[2-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;2-[2-[3-(3-fluoro-3-methylbutyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile
CID 160785958

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-formylphenyl)methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[[4-(hydroxymethyl)phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methoxyethanamine;5-[2-[[4-[(2-methoxyethylamino)methyl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[(4-formylphenyl)methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[[4-(hydroxymethyl)phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methoxyethanamine;5-[2-[[4-[(2-methoxyethylamino)methyl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 158557457) is 5-[2-[(4-formylphenyl)methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[[4-(hydroxymethyl)phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methoxyethanamine;5-[2-[[4-[(2-methoxyethylamino)methyl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[(4-formylphenyl)methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[[4-(hydroxymethyl)phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methoxyethanamine;5-[2-[[4-[(2-methoxyethylamino)methyl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[(4-formylphenyl)methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[[4-(hydroxymethyl)phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methoxyethanamine;5-[2-[[4-[(2-methoxyethylamino)methyl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is COCCN.COCCNCc1ccc(Cc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)cc1.N#Cc1cc(-c2ccnc(Cc3ccc(C=O)cc3)n2)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc(Cc3ccc(CO)cc3)n2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-[(4-formylphenyl)methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[[4-(hydroxymethyl)phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methoxyethanamine;5-[2-[[4-[(2-methoxyethylamino)methyl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is HQLSVPYXQYLESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3.C24H23N3O3.C24H21N3O3.C3H9NO/c1-32-15-12-29-19-21-4-2-20(3-5-21)16-27-30-11-8-25(31-27)22-6-7-26(23(17-22)18-28)34-24-9-13-33-14-10-24;2*25-15-20-14-19(5-6-23(20)30-21-8-11-29-12-9-21)22-7-10-26-24(27-22)13-17-1-3-18(16-28)4-2-17;1-5-3-2-4/h2-8,11,17,24,29H,9-10,12-16,19H2,1H3;1-7,10,14,21,28H,8-9,11-13,16H2;1-7,10,14,16,21H,8-9,11-13H2;2-4H2,1H3.
What are the key properties of 5-[2-[(4-formylphenyl)methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[[4-(hydroxymethyl)phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methoxyethanamine;5-[2-[[4-[(2-methoxyethylamino)methyl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[(4-formylphenyl)methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[[4-(hydroxymethyl)phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methoxyethanamine;5-[2-[[4-[(2-methoxyethylamino)methyl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 1334.59 g/mol, XLogP of 11.12, 24 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-formylphenyl)methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[[4-(hydroxymethyl)phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methoxyethanamine;5-[2-[[4-[(2-methoxyethylamino)methyl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 158557457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).