1-[(2S)-butan-2-yl]-3-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea

C18H27N5O2 — CID 95050232

IUPAC1-[(2S)-butan-2-yl]-3-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea
SMILESCC[C@H](C)NC(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C
InChIInChI=1S/C18H27N5O2/c1-5-12(2)19-17(24)20-13-10-15-16(22(4)18(25)21(15)3)11-14(13)23-8-6-7-9-23/h10-12H,5-9H2,1-4H3,(H2,19,20,24)/t12-/m0/s1
InChIKeyIGXZFDSEFZOQGQ-LBPRGKRZSA-N
MW345.45 g/mol
LogP2.40
Rot. Bonds4

About 1-[(2S)-butan-2-yl]-3-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea

1-[(2S)-butan-2-yl]-3-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea (PubChem CID 95050232) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-3-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-3-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea
PubChem CID95050232
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name1-[(2S)-butan-2-yl]-3-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea
SMILESCC[C@H](C)NC(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C
InChIInChI=1S/C18H27N5O2/c1-5-12(2)19-17(24)20-13-10-15-16(22(4)18(25)21(15)3)11-14(13)23-8-6-7-9-23/h10-12H,5-9H2,1-4H3,(H2,19,20,24)/t12-/m0/s1
InChIKeyIGXZFDSEFZOQGQ-LBPRGKRZSA-N
XLogP2.40
TPSA71.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-butan-2-yl-3-(1,3-diethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)urea
CID 50792101
1-(1,3-dimethyl-6-morpholin-4-yl-2-oxobenzimidazol-5-yl)-3-propan-2-ylurea
CID 50791995
1-(1,3-dimethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-3-(3,5-dimethylphenyl)urea
CID 28867828
1-(1,3-dimethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-3-[(4-methylphenyl)methyl]urea
CID 22433853
N-(1,3-dimethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-4-fluorobenzamide
CID 24789878
1-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-(3-methylsulfanylphenyl)urea
CID 50792008
N-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-2-fluorobenzamide
CID 40642475
1-benzyl-3-(1,3-dimethyl-6-morpholin-4-yl-2-oxobenzimidazol-5-yl)urea
CID 50791903
1-(1,3-dimethyl-6-morpholin-4-yl-2-oxobenzimidazol-5-yl)-3-(2,6-dimethylphenyl)urea
CID 50792069
1-(1,3-diethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-3-propylurea
CID 50792137
ethyl 1-[1,3-dimethyl-6-[(4-methylphenyl)carbamoylamino]-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate
CID 50791911
N-(1,4-dimethyl-2,3-dioxo-7-pyrrolidin-1-ylquinoxalin-6-yl)-4-methoxybenzamide
CID 50791877

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-3-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea?
The IUPAC name of 1-[(2S)-butan-2-yl]-3-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea (CID 95050232) is 1-[(2S)-butan-2-yl]-3-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-3-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea?
The canonical SMILES for 1-[(2S)-butan-2-yl]-3-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea is CC[C@H](C)NC(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C.
What is the InChIKey of 1-[(2S)-butan-2-yl]-3-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea?
The InChIKey is IGXZFDSEFZOQGQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-5-12(2)19-17(24)20-13-10-15-16(22(4)18(25)21(15)3)11-14(13)23-8-6-7-9-23/h10-12H,5-9H2,1-4H3,(H2,19,20,24)/t12-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-3-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea?
1-[(2S)-butan-2-yl]-3-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea has a molecular weight of 345.45 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-3-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea is sourced from PubChem (CID 95050232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).