3-(azetidin-2-ylmethyl)-5-[(2-chloro-4-pyridinyl)amino]-1-methylbenzimidazol-2-one

C17H18ClN5O — CID 175564597

IUPAC3-(azetidin-2-ylmethyl)-5-[(2-chloro-4-pyridinyl)amino]-1-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CC2CCN2)c2cc(Nc3ccnc(Cl)c3)ccc21
InChIInChI=1S/C17H18ClN5O/c1-22-14-3-2-11(21-12-4-7-20-16(18)9-12)8-15(14)23(17(22)24)10-13-5-6-19-13/h2-4,7-9,13,19H,5-6,10H2,1H3,(H,20,21)
InChIKeyGCCXDZNCEFQYME-UHFFFAOYSA-N
MW343.82 g/mol
LogP2.49
Rot. Bonds4

About 3-(azetidin-2-ylmethyl)-5-[(2-chloro-4-pyridinyl)amino]-1-methylbenzimidazol-2-one

3-(azetidin-2-ylmethyl)-5-[(2-chloro-4-pyridinyl)amino]-1-methylbenzimidazol-2-one (PubChem CID 175564597) has the molecular formula C17H18ClN5O and a molecular weight of 343.82 g/mol. Its IUPAC name is 3-(azetidin-2-ylmethyl)-5-[(2-chloro-4-pyridinyl)amino]-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name3-(azetidin-2-ylmethyl)-5-[(2-chloro-4-pyridinyl)amino]-1-methylbenzimidazol-2-one
PubChem CID175564597
Molecular FormulaC17H18ClN5O
Molecular Weight343.82 g/mol
Exact Mass343.12
IUPAC Name3-(azetidin-2-ylmethyl)-5-[(2-chloro-4-pyridinyl)amino]-1-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CC2CCN2)c2cc(Nc3ccnc(Cl)c3)ccc21
InChIInChI=1S/C17H18ClN5O/c1-22-14-3-2-11(21-12-4-7-20-16(18)9-12)8-15(14)23(17(22)24)10-13-5-6-19-13/h2-4,7-9,13,19H,5-6,10H2,1H3,(H,20,21)
InChIKeyGCCXDZNCEFQYME-UHFFFAOYSA-N
XLogP2.49
TPSA63.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.82
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-4-pyridinyl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide
CID 123754377
5-[(3-amino-2-chloro-4-pyridinyl)amino]-3-[[(1S,2S)-2-hydroxy-2-methylcyclopentyl]methyl]-1-methylbenzimidazol-2-one
CID 142478673
5-[(2,5-dichloro-4-pyridinyl)amino]-3-[(3R)-3-hydroxybutyl]-1-methylbenzimidazol-2-one
CID 142478663
6-[(2-chloro-4-pyridinyl)amino]-1-methyl-4-(pyrimidin-2-ylmethylamino)quinolin-2-one
CID 135385810
6-methoxy-1-methyl-3-(pyrrolidin-2-ylmethyl)quinazoline-2,4-dione
CID 117262520
2-chloro-4-[[3-[(4-cyanooxan-4-yl)methyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile
CID 153408817
1,3-dimethyl-5-[[4-(pyrrolidin-3-ylamino)pyrimidin-2-yl]amino]benzimidazol-2-one
CID 167841026
5-[(3-amino-2-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3,4-dimethylpentyl)-1-methylbenzimidazol-2-one
CID 142478603
(2S)-4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 135386661
5-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386207
5-(4-ethynylanilino)-1,3-dimethylbenzimidazol-2-one
CID 167300123
5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 153079393

Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-2-ylmethyl)-5-[(2-chloro-4-pyridinyl)amino]-1-methylbenzimidazol-2-one?
The IUPAC name of 3-(azetidin-2-ylmethyl)-5-[(2-chloro-4-pyridinyl)amino]-1-methylbenzimidazol-2-one (CID 175564597) is 3-(azetidin-2-ylmethyl)-5-[(2-chloro-4-pyridinyl)amino]-1-methylbenzimidazol-2-one.
What is the SMILES notation for 3-(azetidin-2-ylmethyl)-5-[(2-chloro-4-pyridinyl)amino]-1-methylbenzimidazol-2-one?
The canonical SMILES for 3-(azetidin-2-ylmethyl)-5-[(2-chloro-4-pyridinyl)amino]-1-methylbenzimidazol-2-one is Cn1c(=O)n(CC2CCN2)c2cc(Nc3ccnc(Cl)c3)ccc21.
What is the InChIKey of 3-(azetidin-2-ylmethyl)-5-[(2-chloro-4-pyridinyl)amino]-1-methylbenzimidazol-2-one?
The InChIKey is GCCXDZNCEFQYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O/c1-22-14-3-2-11(21-12-4-7-20-16(18)9-12)8-15(14)23(17(22)24)10-13-5-6-19-13/h2-4,7-9,13,19H,5-6,10H2,1H3,(H,20,21).
What are the key properties of 3-(azetidin-2-ylmethyl)-5-[(2-chloro-4-pyridinyl)amino]-1-methylbenzimidazol-2-one?
3-(azetidin-2-ylmethyl)-5-[(2-chloro-4-pyridinyl)amino]-1-methylbenzimidazol-2-one has a molecular weight of 343.82 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-2-ylmethyl)-5-[(2-chloro-4-pyridinyl)amino]-1-methylbenzimidazol-2-one is sourced from PubChem (CID 175564597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).