4-[[4-(4-amino-2,6-dimethylphenoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl]amino]benzonitrile

C23H24N6O — CID 156835004

IUPAC4-[[4-(4-amino-2,6-dimethylphenoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl]amino]benzonitrile
SMILESCc1cc(N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CCNCC2
InChIInChI=1S/C23H24N6O/c1-14-11-17(25)12-15(2)21(14)30-22-19-7-9-26-10-8-20(19)28-23(29-22)27-18-5-3-16(13-24)4-6-18/h3-6,11-12,26H,7-10,25H2,1-2H3,(H,27,28,29)
InChIKeyNCNVPFLCJPOBPL-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.77
Rot. Bonds4

About 4-[[4-(4-amino-2,6-dimethylphenoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl]amino]benzonitrile

4-[[4-(4-amino-2,6-dimethylphenoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl]amino]benzonitrile (PubChem CID 156835004) has the molecular formula C23H24N6O and a molecular weight of 400.49 g/mol. Its IUPAC name is 4-[[4-(4-amino-2,6-dimethylphenoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(4-amino-2,6-dimethylphenoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl]amino]benzonitrile
PubChem CID156835004
Molecular FormulaC23H24N6O
Molecular Weight400.49 g/mol
Exact Mass400.20
IUPAC Name4-[[4-(4-amino-2,6-dimethylphenoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl]amino]benzonitrile
SMILESCc1cc(N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CCNCC2
InChIInChI=1S/C23H24N6O/c1-14-11-17(25)12-15(2)21(14)30-22-19-7-9-26-10-8-20(19)28-23(29-22)27-18-5-3-16(13-24)4-6-18/h3-6,11-12,26H,7-10,25H2,1-2H3,(H,27,28,29)
InChIKeyNCNVPFLCJPOBPL-UHFFFAOYSA-N
XLogP3.77
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(4-cyanoanilino)-7-(piperidine-4-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile;dihydrobromide
CID 165369249
4-[[2-(4-cyanoanilino)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile
CID 154699365
4-[[7-(2-chloroacetyl)-2-(4-cyanoanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile
CID 154699347
4-[[6-(2-amino-4-methylpentanoyl)-2-(4-cyanoanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile
CID 175331762
[1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxopropan-2-yl] carbamate
CID 175331765
4-N-[4-(4-amino-2,6-dimethylphenoxy)-7-(methylidene-λ3-iodanyl)iodanuidyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]benzene-1,4-diamine
CID 156834982
5-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile
CID 164619652
4-[[3-amino-6-(4-amino-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile
CID 46191264
4-[5-bromo-6-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 11751416
4-[[2-(4-cyanoanilino)-6-[2-(4,4-difluoropiperidin-1-yl)acetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile
CID 154699383
4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 24954984
4-[[5-chloro-4-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile
CID 22170104

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-amino-2,6-dimethylphenoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(4-amino-2,6-dimethylphenoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl]amino]benzonitrile (CID 156835004) is 4-[[4-(4-amino-2,6-dimethylphenoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(4-amino-2,6-dimethylphenoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(4-amino-2,6-dimethylphenoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl]amino]benzonitrile is Cc1cc(N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CCNCC2.
What is the InChIKey of 4-[[4-(4-amino-2,6-dimethylphenoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl]amino]benzonitrile?
The InChIKey is NCNVPFLCJPOBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O/c1-14-11-17(25)12-15(2)21(14)30-22-19-7-9-26-10-8-20(19)28-23(29-22)27-18-5-3-16(13-24)4-6-18/h3-6,11-12,26H,7-10,25H2,1-2H3,(H,27,28,29).
What are the key properties of 4-[[4-(4-amino-2,6-dimethylphenoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl]amino]benzonitrile?
4-[[4-(4-amino-2,6-dimethylphenoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl]amino]benzonitrile has a molecular weight of 400.49 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-amino-2,6-dimethylphenoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl]amino]benzonitrile is sourced from PubChem (CID 156835004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).