1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]ethanone

C19H23ClN4O3 — CID 69370083

IUPAC1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]ethanone
SMILESCOc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(C)=O)cc1Cl
InChIInChI=1S/C19H23ClN4O3/c1-12(26)15-10-22-19(24-7-3-4-14(24)11-25)23-18(15)21-9-13-5-6-17(27-2)16(20)8-13/h5-6,8,10,14,25H,3-4,7,9,11H2,1-2H3,(H,21,22,23)/t14-/m0/s1
InChIKeyZKVBUXINNNFHDQ-AWEZNQCLSA-N
MW390.87 g/mol
LogP2.91
Rot. Bonds7

About 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]ethanone

1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]ethanone (PubChem CID 69370083) has the molecular formula C19H23ClN4O3 and a molecular weight of 390.87 g/mol. Its IUPAC name is 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]ethanone
PubChem CID69370083
Molecular FormulaC19H23ClN4O3
Molecular Weight390.87 g/mol
Exact Mass390.15
IUPAC Name1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]ethanone
SMILESCOc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(C)=O)cc1Cl
InChIInChI=1S/C19H23ClN4O3/c1-12(26)15-10-22-19(24-7-3-4-14(24)11-25)23-18(15)21-9-13-5-6-17(27-2)16(20)8-13/h5-6,8,10,14,25H,3-4,7,9,11H2,1-2H3,(H,21,22,23)/t14-/m0/s1
InChIKeyZKVBUXINNNFHDQ-AWEZNQCLSA-N
XLogP2.91
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]ethanone 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 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]ethanone (CID 69370083) is 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]ethanone is COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(C)=O)cc1Cl.
What is the InChIKey of 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]ethanone?
The InChIKey is ZKVBUXINNNFHDQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23ClN4O3/c1-12(26)15-10-22-19(24-7-3-4-14(24)11-25)23-18(15)21-9-13-5-6-17(27-2)16(20)8-13/h5-6,8,10,14,25H,3-4,7,9,11H2,1-2H3,(H,21,22,23)/t14-/m0/s1.
What are the key properties of 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]ethanone?
1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]ethanone has a molecular weight of 390.87 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 69370083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).