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

C19H15ClF3N5O5 — CID 146586769

IUPAC[(4S)-4-[3-(5-chloro-2-nitroanilino)-2,4,6-trifluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
SMILESCN1C(=O)C[C@@](C)(c2c(F)cc(F)c(Nc3cc(Cl)ccc3[N+](=O)[O-])c2F)N=C1NC(=O)O
InChIInChI=1S/C19H15ClF3N5O5/c1-19(7-13(29)27(2)17(26-19)25-18(30)31)14-9(21)6-10(22)16(15(14)23)24-11-5-8(20)3-4-12(11)28(32)33/h3-6,24H,7H2,1-2H3,(H,25,26)(H,30,31)/t19-/m0/s1
InChIKeyRZUWIXYWENWCAJ-IBGZPJMESA-N
MW485.81 g/mol
LogP4.11
Rot. Bonds4

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

[(4S)-4-[3-(5-chloro-2-nitroanilino)-2,4,6-trifluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid (PubChem CID 146586769) has the molecular formula C19H15ClF3N5O5 and a molecular weight of 485.81 g/mol. Its IUPAC name is [(4S)-4-[3-(5-chloro-2-nitroanilino)-2,4,6-trifluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid.

Molecular Properties

Compound Name[(4S)-4-[3-(5-chloro-2-nitroanilino)-2,4,6-trifluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
PubChem CID146586769
Molecular FormulaC19H15ClF3N5O5
Molecular Weight485.81 g/mol
Exact Mass485.07
IUPAC Name[(4S)-4-[3-(5-chloro-2-nitroanilino)-2,4,6-trifluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
SMILESCN1C(=O)C[C@@](C)(c2c(F)cc(F)c(Nc3cc(Cl)ccc3[N+](=O)[O-])c2F)N=C1NC(=O)O
InChIInChI=1S/C19H15ClF3N5O5/c1-19(7-13(29)27(2)17(26-19)25-18(30)31)14-9(21)6-10(22)16(15(14)23)24-11-5-8(20)3-4-12(11)28(32)33/h3-6,24H,7H2,1-2H3,(H,25,26)(H,30,31)/t19-/m0/s1
InChIKeyRZUWIXYWENWCAJ-IBGZPJMESA-N
XLogP4.11
TPSA137.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.81
LogP ≤ 54.11
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'}

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Related Compounds

[(4S)-4-[2-chloro-3-(5-chloro-2-nitroanilino)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
CID 146586806
[(5R)-6-tert-butyl-5-[3-(5-chloro-2-nitroanilino)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamic acid
CID 175702943
N-(5-chloro-2-nitrophenyl)-3-methylpyrrolidine-3-carboxamide
CID 63139685
N-[4-(5-chloro-2-nitroanilino)phenyl]acetamide
CID 71236809
4-(5-chloro-2-nitroanilino)-3-fluorobenzoic acid
CID 115469376
N-(5-chloro-2-nitrophenyl)-2,6-difluorobenzamide
CID 69363833
tert-butyl N-[(5R)-2,5-dimethyl-1,1-dioxo-5-(2,3,6-trifluoro-5-nitrophenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 88594147
N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-2,4-difluorophenyl]-5-fluoropyridine-2-carboxamide
CID 77412012
[(4S)-4-[3-[7-(difluoromethoxy)-6-fluoro-2-methylbenzimidazol-1-yl]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
CID 146586725
3-(5-chloro-2-nitroanilino)-2-methyl-3-oxopropanoic acid
CID 114897912
3-(5-chloro-2-nitroanilino)-3-methylbutanoic acid
CID 115469389
5-chloro-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386853

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[3-(5-chloro-2-nitroanilino)-2,4,6-trifluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid?
The IUPAC name of [(4S)-4-[3-(5-chloro-2-nitroanilino)-2,4,6-trifluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid (CID 146586769) is [(4S)-4-[3-(5-chloro-2-nitroanilino)-2,4,6-trifluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid.
What is the SMILES notation for [(4S)-4-[3-(5-chloro-2-nitroanilino)-2,4,6-trifluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid?
The canonical SMILES for [(4S)-4-[3-(5-chloro-2-nitroanilino)-2,4,6-trifluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid is CN1C(=O)C[C@@](C)(c2c(F)cc(F)c(Nc3cc(Cl)ccc3[N+](=O)[O-])c2F)N=C1NC(=O)O.
What is the InChIKey of [(4S)-4-[3-(5-chloro-2-nitroanilino)-2,4,6-trifluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid?
The InChIKey is RZUWIXYWENWCAJ-IBGZPJMESA-N. The full InChI is InChI=1S/C19H15ClF3N5O5/c1-19(7-13(29)27(2)17(26-19)25-18(30)31)14-9(21)6-10(22)16(15(14)23)24-11-5-8(20)3-4-12(11)28(32)33/h3-6,24H,7H2,1-2H3,(H,25,26)(H,30,31)/t19-/m0/s1.
What are the key properties of [(4S)-4-[3-(5-chloro-2-nitroanilino)-2,4,6-trifluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid?
[(4S)-4-[3-(5-chloro-2-nitroanilino)-2,4,6-trifluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid has a molecular weight of 485.81 g/mol, XLogP of 4.11, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[3-(5-chloro-2-nitroanilino)-2,4,6-trifluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid is sourced from PubChem (CID 146586769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).