[(4S)-4-[3-[(2-amino-5-chloro-3-pyridinyl)amino]phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid

C18H19ClN6O3 — CID 155089713

IUPAC[(4S)-4-[3-[(2-amino-5-chloro-3-pyridinyl)amino]phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
SMILESCN1C(=O)C[C@@](C)(c2cccc(Nc3cc(Cl)cnc3N)c2)N=C1NC(=O)O
InChIInChI=1S/C18H19ClN6O3/c1-18(8-14(26)25(2)16(24-18)23-17(27)28)10-4-3-5-12(6-10)22-13-7-11(19)9-21-15(13)20/h3-7,9,22H,8H2,1-2H3,(H2,20,21)(H,23,24)(H,27,28)/t18-/m0/s1
InChIKeyCCSFTJUTHXNZBN-SFHVURJKSA-N
MW402.84 g/mol
LogP2.76
Rot. Bonds3

About [(4S)-4-[3-[(2-amino-5-chloro-3-pyridinyl)amino]phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid

[(4S)-4-[3-[(2-amino-5-chloro-3-pyridinyl)amino]phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid (PubChem CID 155089713) has the molecular formula C18H19ClN6O3 and a molecular weight of 402.84 g/mol. Its IUPAC name is [(4S)-4-[3-[(2-amino-5-chloro-3-pyridinyl)amino]phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid.

Molecular Properties

Compound Name[(4S)-4-[3-[(2-amino-5-chloro-3-pyridinyl)amino]phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
PubChem CID155089713
Molecular FormulaC18H19ClN6O3
Molecular Weight402.84 g/mol
Exact Mass402.12
IUPAC Name[(4S)-4-[3-[(2-amino-5-chloro-3-pyridinyl)amino]phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
SMILESCN1C(=O)C[C@@](C)(c2cccc(Nc3cc(Cl)cnc3N)c2)N=C1NC(=O)O
InChIInChI=1S/C18H19ClN6O3/c1-18(8-14(26)25(2)16(24-18)23-17(27)28)10-4-3-5-12(6-10)22-13-7-11(19)9-21-15(13)20/h3-7,9,22H,8H2,1-2H3,(H2,20,21)(H,23,24)(H,27,28)/t18-/m0/s1
InChIKeyCCSFTJUTHXNZBN-SFHVURJKSA-N
XLogP2.76
TPSA132.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.84
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [(4S)-4-[3-[(2-amino-5-chloro-3-pyridinyl)amino]phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid 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 [(4S)-4-[3-[(2-amino-5-chloro-3-pyridinyl)amino]phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid?
The IUPAC name of [(4S)-4-[3-[(2-amino-5-chloro-3-pyridinyl)amino]phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid (CID 155089713) is [(4S)-4-[3-[(2-amino-5-chloro-3-pyridinyl)amino]phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid.
What is the SMILES notation for [(4S)-4-[3-[(2-amino-5-chloro-3-pyridinyl)amino]phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid?
The canonical SMILES for [(4S)-4-[3-[(2-amino-5-chloro-3-pyridinyl)amino]phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid is CN1C(=O)C[C@@](C)(c2cccc(Nc3cc(Cl)cnc3N)c2)N=C1NC(=O)O.
What is the InChIKey of [(4S)-4-[3-[(2-amino-5-chloro-3-pyridinyl)amino]phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid?
The InChIKey is CCSFTJUTHXNZBN-SFHVURJKSA-N. The full InChI is InChI=1S/C18H19ClN6O3/c1-18(8-14(26)25(2)16(24-18)23-17(27)28)10-4-3-5-12(6-10)22-13-7-11(19)9-21-15(13)20/h3-7,9,22H,8H2,1-2H3,(H2,20,21)(H,23,24)(H,27,28)/t18-/m0/s1.
What are the key properties of [(4S)-4-[3-[(2-amino-5-chloro-3-pyridinyl)amino]phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid?
[(4S)-4-[3-[(2-amino-5-chloro-3-pyridinyl)amino]phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid has a molecular weight of 402.84 g/mol, XLogP of 2.76, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[3-[(2-amino-5-chloro-3-pyridinyl)amino]phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid is sourced from PubChem (CID 155089713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).