2-[(4-chlorophenyl)methylamino]-4-[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one

C21H20ClN5O2 — CID 136682273

IUPAC2-[(4-chlorophenyl)methylamino]-4-[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
SMILESO=C1C[C@H](c2cc(=O)[nH]c(NCc3ccc(Cl)cc3)n2)CN1Cc1ccccn1
InChIInChI=1S/C21H20ClN5O2/c22-16-6-4-14(5-7-16)11-24-21-25-18(10-19(28)26-21)15-9-20(29)27(12-15)13-17-3-1-2-8-23-17/h1-8,10,15H,9,11-13H2,(H2,24,25,26,28)/t15-/m0/s1
InChIKeySIAPIPLXAUFVHP-HNNXBMFYSA-N
MW409.88 g/mol
LogP2.95
Rot. Bonds6

About 2-[(4-chlorophenyl)methylamino]-4-[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one

2-[(4-chlorophenyl)methylamino]-4-[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one (PubChem CID 136682273) has the molecular formula C21H20ClN5O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylamino]-4-[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylamino]-4-[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
PubChem CID136682273
Molecular FormulaC21H20ClN5O2
Molecular Weight409.88 g/mol
Exact Mass409.13
IUPAC Name2-[(4-chlorophenyl)methylamino]-4-[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
SMILESO=C1C[C@H](c2cc(=O)[nH]c(NCc3ccc(Cl)cc3)n2)CN1Cc1ccccn1
InChIInChI=1S/C21H20ClN5O2/c22-16-6-4-14(5-7-16)11-24-21-25-18(10-19(28)26-21)15-9-20(29)27(12-15)13-17-3-1-2-8-23-17/h1-8,10,15H,9,11-13H2,(H2,24,25,26,28)/t15-/m0/s1
InChIKeySIAPIPLXAUFVHP-HNNXBMFYSA-N
XLogP2.95
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(4-chlorophenyl)methylamino]-4-[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylamino]-4-[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4-chlorophenyl)methylamino]-4-[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one (CID 136682273) is 2-[(4-chlorophenyl)methylamino]-4-[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylamino]-4-[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylamino]-4-[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one is O=C1C[C@H](c2cc(=O)[nH]c(NCc3ccc(Cl)cc3)n2)CN1Cc1ccccn1.
What is the InChIKey of 2-[(4-chlorophenyl)methylamino]-4-[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one?
The InChIKey is SIAPIPLXAUFVHP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20ClN5O2/c22-16-6-4-14(5-7-16)11-24-21-25-18(10-19(28)26-21)15-9-20(29)27(12-15)13-17-3-1-2-8-23-17/h1-8,10,15H,9,11-13H2,(H2,24,25,26,28)/t15-/m0/s1.
What are the key properties of 2-[(4-chlorophenyl)methylamino]-4-[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one?
2-[(4-chlorophenyl)methylamino]-4-[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one has a molecular weight of 409.88 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylamino]-4-[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136682273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).