1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(2-methylpyrimidin-4-yl)methyl]urea

C17H20ClN5O — CID 96530358

IUPAC1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(2-methylpyrimidin-4-yl)methyl]urea
SMILESCc1nccc(CNC(=O)N[C@H]2CCN(c3cccc(Cl)c3)C2)n1
InChIInChI=1S/C17H20ClN5O/c1-12-19-7-5-14(21-12)10-20-17(24)22-15-6-8-23(11-15)16-4-2-3-13(18)9-16/h2-5,7,9,15H,6,8,10-11H2,1H3,(H2,20,22,24)/t15-/m0/s1
InChIKeyMSNSYKPPKXMDNK-HNNXBMFYSA-N
MW345.83 g/mol
LogP2.52
Rot. Bonds4

About 1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(2-methylpyrimidin-4-yl)methyl]urea

1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(2-methylpyrimidin-4-yl)methyl]urea (PubChem CID 96530358) has the molecular formula C17H20ClN5O and a molecular weight of 345.83 g/mol. Its IUPAC name is 1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(2-methylpyrimidin-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(2-methylpyrimidin-4-yl)methyl]urea
PubChem CID96530358
Molecular FormulaC17H20ClN5O
Molecular Weight345.83 g/mol
Exact Mass345.14
IUPAC Name1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(2-methylpyrimidin-4-yl)methyl]urea
SMILESCc1nccc(CNC(=O)N[C@H]2CCN(c3cccc(Cl)c3)C2)n1
InChIInChI=1S/C17H20ClN5O/c1-12-19-7-5-14(21-12)10-20-17(24)22-15-6-8-23(11-15)16-4-2-3-13(18)9-16/h2-5,7,9,15H,6,8,10-11H2,1H3,(H2,20,22,24)/t15-/m0/s1
InChIKeyMSNSYKPPKXMDNK-HNNXBMFYSA-N
XLogP2.52
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 119149785
1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2,2-difluoroethyl)urea
CID 124608563
1-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2,2-difluoroethyl)urea
CID 124608564
1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-sulfamoylethyl)urea
CID 124608464
1-[(6-methyl-3-pyridinyl)methyl]-3-[(3R)-1-phenylpyrrolidin-3-yl]urea
CID 95759860
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methylguanidine
CID 109462580
2-(aminomethyl)-N-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
CID 124612387
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine
CID 109462592
N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119899530
5-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylbenzamide;dihydrochloride
CID 120647736
1-[(3-methyl-2-pyridinyl)methyl]-3-[(3R)-1-phenylpiperidin-3-yl]urea
CID 124563812
1-[(3R)-1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
CID 97074230

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(2-methylpyrimidin-4-yl)methyl]urea?
The IUPAC name of 1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(2-methylpyrimidin-4-yl)methyl]urea (CID 96530358) is 1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(2-methylpyrimidin-4-yl)methyl]urea.
What is the SMILES notation for 1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(2-methylpyrimidin-4-yl)methyl]urea?
The canonical SMILES for 1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(2-methylpyrimidin-4-yl)methyl]urea is Cc1nccc(CNC(=O)N[C@H]2CCN(c3cccc(Cl)c3)C2)n1.
What is the InChIKey of 1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(2-methylpyrimidin-4-yl)methyl]urea?
The InChIKey is MSNSYKPPKXMDNK-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20ClN5O/c1-12-19-7-5-14(21-12)10-20-17(24)22-15-6-8-23(11-15)16-4-2-3-13(18)9-16/h2-5,7,9,15H,6,8,10-11H2,1H3,(H2,20,22,24)/t15-/m0/s1.
What are the key properties of 1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(2-methylpyrimidin-4-yl)methyl]urea?
1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(2-methylpyrimidin-4-yl)methyl]urea has a molecular weight of 345.83 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(2-methylpyrimidin-4-yl)methyl]urea is sourced from PubChem (CID 96530358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).