[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]carbamic acid

C11H8ClN5O4 — CID 174840132

IUPAC[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(Nc2nc(Cl)ncc2[N+](=O)[O-])cc1
InChIInChI=1S/C11H8ClN5O4/c12-10-13-5-8(17(20)21)9(16-10)14-6-1-3-7(4-2-6)15-11(18)19/h1-5,15H,(H,18,19)(H,13,14,16)
InChIKeyUHMGKBAJDDHGFD-UHFFFAOYSA-N
MW309.67 g/mol
LogP2.87
Rot. Bonds4

About [4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]carbamic acid

[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]carbamic acid (PubChem CID 174840132) has the molecular formula C11H8ClN5O4 and a molecular weight of 309.67 g/mol. Its IUPAC name is [4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]carbamic acid
PubChem CID174840132
Molecular FormulaC11H8ClN5O4
Molecular Weight309.67 g/mol
Exact Mass309.03
IUPAC Name[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(Nc2nc(Cl)ncc2[N+](=O)[O-])cc1
InChIInChI=1S/C11H8ClN5O4/c12-10-13-5-8(17(20)21)9(16-10)14-6-1-3-7(4-2-6)15-11(18)19/h1-5,15H,(H,18,19)(H,13,14,16)
InChIKeyUHMGKBAJDDHGFD-UHFFFAOYSA-N
XLogP2.87
TPSA130.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.67
LogP ≤ 52.87
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

2-chloro-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 89428713
5-[(2-chloro-5-nitropyrimidin-4-yl)amino]-1,3-dihydrobenzimidazol-2-one
CID 142478716
[3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamic acid
CID 90358710
2-chloro-N-(2,6-dichlorophenyl)-5-nitropyrimidin-4-amine
CID 114043345
2-chloro-N-(2,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 114043110
2,4-dichloro-5-nitropyrimidine;methyl 3-(4-aminophenoxy)propanoate;methyl 3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propanoate
CID 162140830
2-chloro-N-(1,3-dimethylpyrazol-4-yl)-5-nitropyrimidin-4-amine
CID 114043451
2-chloro-N-(3-iodo-2-methylphenyl)-5-nitropyrimidin-4-amine
CID 114257791
4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzoic acid
CID 70689067
2-[3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propyl]isoindole-1,3-dione
CID 121400792
2-N,4-N-bis(3,4-dimethoxyphenyl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine
CID 157386762
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]acetic acid
CID 21077545

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]carbamic acid?
The IUPAC name of [4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]carbamic acid (CID 174840132) is [4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]carbamic acid.
What is the SMILES notation for [4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]carbamic acid?
The canonical SMILES for [4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]carbamic acid is O=C(O)Nc1ccc(Nc2nc(Cl)ncc2[N+](=O)[O-])cc1.
What is the InChIKey of [4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]carbamic acid?
The InChIKey is UHMGKBAJDDHGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN5O4/c12-10-13-5-8(17(20)21)9(16-10)14-6-1-3-7(4-2-6)15-11(18)19/h1-5,15H,(H,18,19)(H,13,14,16).
What are the key properties of [4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]carbamic acid?
[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]carbamic acid has a molecular weight of 309.67 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]carbamic acid is sourced from PubChem (CID 174840132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).