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

C19H17Cl2N5O5 — CID 146586806

IUPAC[(4S)-4-[2-chloro-3-(5-chloro-2-nitroanilino)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
SMILESCN1C(=O)C[C@@](C)(c2cccc(Nc3cc(Cl)ccc3[N+](=O)[O-])c2Cl)N=C1NC(=O)O
InChIInChI=1S/C19H17Cl2N5O5/c1-19(9-15(27)25(2)17(24-19)23-18(28)29)11-4-3-5-12(16(11)21)22-13-8-10(20)6-7-14(13)26(30)31/h3-8,22H,9H2,1-2H3,(H,23,24)(H,28,29)/t19-/m0/s1
InChIKeyBBBYLKLXBWMSPD-IBGZPJMESA-N
MW466.28 g/mol
LogP4.35
Rot. Bonds4

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

[(4S)-4-[2-chloro-3-(5-chloro-2-nitroanilino)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid (PubChem CID 146586806) has the molecular formula C19H17Cl2N5O5 and a molecular weight of 466.28 g/mol. Its IUPAC name is [(4S)-4-[2-chloro-3-(5-chloro-2-nitroanilino)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid.

Molecular Properties

Compound Name[(4S)-4-[2-chloro-3-(5-chloro-2-nitroanilino)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
PubChem CID146586806
Molecular FormulaC19H17Cl2N5O5
Molecular Weight466.28 g/mol
Exact Mass465.06
IUPAC Name[(4S)-4-[2-chloro-3-(5-chloro-2-nitroanilino)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
SMILESCN1C(=O)C[C@@](C)(c2cccc(Nc3cc(Cl)ccc3[N+](=O)[O-])c2Cl)N=C1NC(=O)O
InChIInChI=1S/C19H17Cl2N5O5/c1-19(9-15(27)25(2)17(24-19)23-18(28)29)11-4-3-5-12(16(11)21)22-13-8-10(20)6-7-14(13)26(30)31/h3-8,22H,9H2,1-2H3,(H,23,24)(H,28,29)/t19-/m0/s1
InChIKeyBBBYLKLXBWMSPD-IBGZPJMESA-N
XLogP4.35
TPSA137.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.28
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(4S)-4-[2-chloro-3-(5-chloro-2-nitroanilino)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-[2-chloro-3-(5-chloro-2-nitroanilino)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid?
The IUPAC name of [(4S)-4-[2-chloro-3-(5-chloro-2-nitroanilino)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid (CID 146586806) is [(4S)-4-[2-chloro-3-(5-chloro-2-nitroanilino)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid.
What is the SMILES notation for [(4S)-4-[2-chloro-3-(5-chloro-2-nitroanilino)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid?
The canonical SMILES for [(4S)-4-[2-chloro-3-(5-chloro-2-nitroanilino)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid is CN1C(=O)C[C@@](C)(c2cccc(Nc3cc(Cl)ccc3[N+](=O)[O-])c2Cl)N=C1NC(=O)O.
What is the InChIKey of [(4S)-4-[2-chloro-3-(5-chloro-2-nitroanilino)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid?
The InChIKey is BBBYLKLXBWMSPD-IBGZPJMESA-N. The full InChI is InChI=1S/C19H17Cl2N5O5/c1-19(9-15(27)25(2)17(24-19)23-18(28)29)11-4-3-5-12(16(11)21)22-13-8-10(20)6-7-14(13)26(30)31/h3-8,22H,9H2,1-2H3,(H,23,24)(H,28,29)/t19-/m0/s1.
What are the key properties of [(4S)-4-[2-chloro-3-(5-chloro-2-nitroanilino)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid?
[(4S)-4-[2-chloro-3-(5-chloro-2-nitroanilino)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid has a molecular weight of 466.28 g/mol, XLogP of 4.35, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[2-chloro-3-(5-chloro-2-nitroanilino)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid is sourced from PubChem (CID 146586806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).