4-chloro-6-methylpyrimidin-2-amine;4-nitrobenzoic acid

C12H11ClN4O4 — CID 139144567

IUPAC4-chloro-6-methylpyrimidin-2-amine;4-nitrobenzoic acid
SMILESCc1cc(Cl)nc(N)n1.O=C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H5NO4.C5H6ClN3/c9-7(10)5-1-3-6(4-2-5)8(11)12;1-3-2-4(6)9-5(7)8-3/h1-4H,(H,9,10);2H,1H3,(H2,7,8,9)
InChIKeyTXMQCOLVIWVNJO-UHFFFAOYSA-N
MW310.70 g/mol
LogP2.31
Rot. Bonds2

About 4-chloro-6-methylpyrimidin-2-amine;4-nitrobenzoic acid

4-chloro-6-methylpyrimidin-2-amine;4-nitrobenzoic acid (PubChem CID 139144567) has the molecular formula C12H11ClN4O4 and a molecular weight of 310.70 g/mol. Its IUPAC name is 4-chloro-6-methylpyrimidin-2-amine;4-nitrobenzoic acid.

Molecular Properties

Compound Name4-chloro-6-methylpyrimidin-2-amine;4-nitrobenzoic acid
PubChem CID139144567
Molecular FormulaC12H11ClN4O4
Molecular Weight310.70 g/mol
Exact Mass310.05
IUPAC Name4-chloro-6-methylpyrimidin-2-amine;4-nitrobenzoic acid
SMILESCc1cc(Cl)nc(N)n1.O=C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H5NO4.C5H6ClN3/c9-7(10)5-1-3-6(4-2-5)8(11)12;1-3-2-4(6)9-5(7)8-3/h1-4H,(H,9,10);2H,1H3,(H2,7,8,9)
InChIKeyTXMQCOLVIWVNJO-UHFFFAOYSA-N
XLogP2.31
TPSA132.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 52.31
H-Bond Donors ≤ 52
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

benzoic acid;4-chloro-6-methylpyrimidin-2-amine
CID 139144561
4-nitrobenzoic acid;trimethylsilane
CID 175438853
cesium;hydride;4-nitrobenzoic acid
CID 174438488
4-hydroxybenzoic acid;4-nitrobenzoic acid
CID 174864813
2-amino-4-methyl-6-(4-nitrophenyl)pyrimidine-5-carboxylic acid
CID 54851306
bis(4-aminobenzoic acid);2-methyl-1,3,5-trinitrobenzene
CID 139144886
N-[5-[(2-amino-6-methylpyrimidin-4-yl)amino]-2-pyridinyl]-4-nitrobenzamide
CID 59458008
3-ethylpentan-3-ol;4-nitrobenzoic acid
CID 71350734
4-(4-nitrobenzoyl)benzoic acid;trioxochromium
CID 174849994
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
2-methyl-6-nitroquinoline-4-carboxylic acid
CID 16637250
2,6-dichloro-N-methyl-N-(4-nitrophenyl)pyridine-4-carboxamide
CID 43090842

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-methylpyrimidin-2-amine;4-nitrobenzoic acid?
The IUPAC name of 4-chloro-6-methylpyrimidin-2-amine;4-nitrobenzoic acid (CID 139144567) is 4-chloro-6-methylpyrimidin-2-amine;4-nitrobenzoic acid.
What is the SMILES notation for 4-chloro-6-methylpyrimidin-2-amine;4-nitrobenzoic acid?
The canonical SMILES for 4-chloro-6-methylpyrimidin-2-amine;4-nitrobenzoic acid is Cc1cc(Cl)nc(N)n1.O=C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-chloro-6-methylpyrimidin-2-amine;4-nitrobenzoic acid?
The InChIKey is TXMQCOLVIWVNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO4.C5H6ClN3/c9-7(10)5-1-3-6(4-2-5)8(11)12;1-3-2-4(6)9-5(7)8-3/h1-4H,(H,9,10);2H,1H3,(H2,7,8,9).
What are the key properties of 4-chloro-6-methylpyrimidin-2-amine;4-nitrobenzoic acid?
4-chloro-6-methylpyrimidin-2-amine;4-nitrobenzoic acid has a molecular weight of 310.70 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-methylpyrimidin-2-amine;4-nitrobenzoic acid is sourced from PubChem (CID 139144567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).