[(4S)-4-[3-[6-chloro-2-(methylamino)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid

C21H20ClFN6O3 — CID 146586784

IUPAC[(4S)-4-[3-[6-chloro-2-(methylamino)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
SMILESCNc1nc2ccc(Cl)cc2n1-c1cccc([C@]2(C)CC(=O)N(C)C(NC(=O)O)=N2)c1F
InChIInChI=1S/C21H20ClFN6O3/c1-21(10-16(30)28(3)19(27-21)26-20(31)32)12-5-4-6-14(17(12)23)29-15-9-11(22)7-8-13(15)25-18(29)24-2/h4-9H,10H2,1-3H3,(H,24,25)(H,26,27)(H,31,32)/t21-/m0/s1
InChIKeyDFZGDQGQMONHQT-NRFANRHFSA-N
MW458.88 g/mol
LogP3.56
Rot. Bonds3

About [(4S)-4-[3-[6-chloro-2-(methylamino)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid

[(4S)-4-[3-[6-chloro-2-(methylamino)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid (PubChem CID 146586784) has the molecular formula C21H20ClFN6O3 and a molecular weight of 458.88 g/mol. Its IUPAC name is [(4S)-4-[3-[6-chloro-2-(methylamino)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid.

Molecular Properties

Compound Name[(4S)-4-[3-[6-chloro-2-(methylamino)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
PubChem CID146586784
Molecular FormulaC21H20ClFN6O3
Molecular Weight458.88 g/mol
Exact Mass458.13
IUPAC Name[(4S)-4-[3-[6-chloro-2-(methylamino)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
SMILESCNc1nc2ccc(Cl)cc2n1-c1cccc([C@]2(C)CC(=O)N(C)C(NC(=O)O)=N2)c1F
InChIInChI=1S/C21H20ClFN6O3/c1-21(10-16(30)28(3)19(27-21)26-20(31)32)12-5-4-6-14(17(12)23)29-15-9-11(22)7-8-13(15)25-18(29)24-2/h4-9H,10H2,1-3H3,(H,24,25)(H,26,27)(H,31,32)/t21-/m0/s1
InChIKeyDFZGDQGQMONHQT-NRFANRHFSA-N
XLogP3.56
TPSA111.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.88
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[3-[6-chloro-2-(methylamino)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid?
The IUPAC name of [(4S)-4-[3-[6-chloro-2-(methylamino)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid (CID 146586784) is [(4S)-4-[3-[6-chloro-2-(methylamino)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid.
What is the SMILES notation for [(4S)-4-[3-[6-chloro-2-(methylamino)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid?
The canonical SMILES for [(4S)-4-[3-[6-chloro-2-(methylamino)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid is CNc1nc2ccc(Cl)cc2n1-c1cccc([C@]2(C)CC(=O)N(C)C(NC(=O)O)=N2)c1F.
What is the InChIKey of [(4S)-4-[3-[6-chloro-2-(methylamino)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid?
The InChIKey is DFZGDQGQMONHQT-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20ClFN6O3/c1-21(10-16(30)28(3)19(27-21)26-20(31)32)12-5-4-6-14(17(12)23)29-15-9-11(22)7-8-13(15)25-18(29)24-2/h4-9H,10H2,1-3H3,(H,24,25)(H,26,27)(H,31,32)/t21-/m0/s1.
What are the key properties of [(4S)-4-[3-[6-chloro-2-(methylamino)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid?
[(4S)-4-[3-[6-chloro-2-(methylamino)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid has a molecular weight of 458.88 g/mol, XLogP of 3.56, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[3-[6-chloro-2-(methylamino)benzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid is sourced from PubChem (CID 146586784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).