[3-[2-(dimethylamino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone

C24H28N6O3 — CID 127248713

IUPAC[3-[2-(dimethylamino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone
SMILESCOCCOc1ccc(C(=O)N2CCC(c3nc(N(C)C)ncc3-c3cncnc3)C2)cc1
InChIInChI=1S/C24H28N6O3/c1-29(2)24-27-14-21(19-12-25-16-26-13-19)22(28-24)18-8-9-30(15-18)23(31)17-4-6-20(7-5-17)33-11-10-32-3/h4-7,12-14,16,18H,8-11,15H2,1-3H3
InChIKeyOYCZDSWFODBVOB-UHFFFAOYSA-N
MW448.53 g/mol
LogP2.65
Rot. Bonds8

About [3-[2-(dimethylamino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone

[3-[2-(dimethylamino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone (PubChem CID 127248713) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is [3-[2-(dimethylamino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone.

Molecular Properties

Compound Name[3-[2-(dimethylamino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone
PubChem CID127248713
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name[3-[2-(dimethylamino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone
SMILESCOCCOc1ccc(C(=O)N2CCC(c3nc(N(C)C)ncc3-c3cncnc3)C2)cc1
InChIInChI=1S/C24H28N6O3/c1-29(2)24-27-14-21(19-12-25-16-26-13-19)22(28-24)18-8-9-30(15-18)23(31)17-4-6-20(7-5-17)33-11-10-32-3/h4-7,12-14,16,18H,8-11,15H2,1-3H3
InChIKeyOYCZDSWFODBVOB-UHFFFAOYSA-N
XLogP2.65
TPSA93.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(dimethylamino)-5-pyrimidin-5-ylpyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92618094
1-[3-[2-(dimethylamino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 127248664
[(3R)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-(6-pyrimidin-5-yl-2-pyridinyl)methanone
CID 124942858
1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 92617978
1-[3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one
CID 127251089
[4-(2-methoxyethoxy)phenyl]-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 124891782
1-[3-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one
CID 110266496
3-[2-(dimethylamino)-4-[1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]pyrimidin-5-yl]benzamide
CID 127248673
[4-[2-(dimethylamino)-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone
CID 92618214
[3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone
CID 110266511
1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenoxyethanone
CID 110266461
4-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-N,N-dimethyl-5-pyrimidin-5-ylpyrimidin-2-amine
CID 127248706

Frequently Asked Questions

What is the IUPAC name of [3-[2-(dimethylamino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone?
The IUPAC name of [3-[2-(dimethylamino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone (CID 127248713) is [3-[2-(dimethylamino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone.
What is the SMILES notation for [3-[2-(dimethylamino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone?
The canonical SMILES for [3-[2-(dimethylamino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone is COCCOc1ccc(C(=O)N2CCC(c3nc(N(C)C)ncc3-c3cncnc3)C2)cc1.
What is the InChIKey of [3-[2-(dimethylamino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone?
The InChIKey is OYCZDSWFODBVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-29(2)24-27-14-21(19-12-25-16-26-13-19)22(28-24)18-8-9-30(15-18)23(31)17-4-6-20(7-5-17)33-11-10-32-3/h4-7,12-14,16,18H,8-11,15H2,1-3H3.
What are the key properties of [3-[2-(dimethylamino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone?
[3-[2-(dimethylamino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone has a molecular weight of 448.53 g/mol, XLogP of 2.65, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(dimethylamino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone is sourced from PubChem (CID 127248713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).