2-chloro-N-(2,4-dimethylphenyl)-5-nitropyrimidin-4-amine

C12H11ClN4O2 — CID 114043110

IUPAC2-chloro-N-(2,4-dimethylphenyl)-5-nitropyrimidin-4-amine
SMILESCc1ccc(Nc2nc(Cl)ncc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C12H11ClN4O2/c1-7-3-4-9(8(2)5-7)15-11-10(17(18)19)6-14-12(13)16-11/h3-6H,1-2H3,(H,14,15,16)
InChIKeyRLSAPDHEFBOXOI-UHFFFAOYSA-N
MW278.70 g/mol
LogP3.40
Rot. Bonds3

About 2-chloro-N-(2,4-dimethylphenyl)-5-nitropyrimidin-4-amine

2-chloro-N-(2,4-dimethylphenyl)-5-nitropyrimidin-4-amine (PubChem CID 114043110) has the molecular formula C12H11ClN4O2 and a molecular weight of 278.70 g/mol. Its IUPAC name is 2-chloro-N-(2,4-dimethylphenyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(2,4-dimethylphenyl)-5-nitropyrimidin-4-amine
PubChem CID114043110
Molecular FormulaC12H11ClN4O2
Molecular Weight278.70 g/mol
Exact Mass278.06
IUPAC Name2-chloro-N-(2,4-dimethylphenyl)-5-nitropyrimidin-4-amine
SMILESCc1ccc(Nc2nc(Cl)ncc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C12H11ClN4O2/c1-7-3-4-9(8(2)5-7)15-11-10(17(18)19)6-14-12(13)16-11/h3-6H,1-2H3,(H,14,15,16)
InChIKeyRLSAPDHEFBOXOI-UHFFFAOYSA-N
XLogP3.40
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-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
2-chloro-N-(2-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 114043106
2-chloro-N-(2,6-dichlorophenyl)-5-nitropyrimidin-4-amine
CID 114043345
[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]carbamic acid
CID 174840132
4-N-(2,4-dimethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486905
2-chloro-N-methyl-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine
CID 158883695
2,5-dichloro-N-(2-nitrophenyl)pyrimidin-4-amine
CID 142497262
5-[(2-chloro-5-nitropyrimidin-4-yl)amino]-1,3-dihydrobenzimidazol-2-one
CID 142478716
8-[(2-chloro-5-nitropyrimidin-4-yl)amino]-3,4-dihydro-1H-naphthalen-2-one
CID 87956451
2-N-(2-chloro-5-methylphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 107638954
6-N-(2,4-dimethylphenyl)-4-N-(4-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23483745

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,4-dimethylphenyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(2,4-dimethylphenyl)-5-nitropyrimidin-4-amine (CID 114043110) is 2-chloro-N-(2,4-dimethylphenyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(2,4-dimethylphenyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(2,4-dimethylphenyl)-5-nitropyrimidin-4-amine is Cc1ccc(Nc2nc(Cl)ncc2[N+](=O)[O-])c(C)c1.
What is the InChIKey of 2-chloro-N-(2,4-dimethylphenyl)-5-nitropyrimidin-4-amine?
The InChIKey is RLSAPDHEFBOXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O2/c1-7-3-4-9(8(2)5-7)15-11-10(17(18)19)6-14-12(13)16-11/h3-6H,1-2H3,(H,14,15,16).
What are the key properties of 2-chloro-N-(2,4-dimethylphenyl)-5-nitropyrimidin-4-amine?
2-chloro-N-(2,4-dimethylphenyl)-5-nitropyrimidin-4-amine has a molecular weight of 278.70 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,4-dimethylphenyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 114043110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).