4-N-(2-chloro-3-methylphenyl)-5-nitropyrimidine-4,6-diamine

C11H10ClN5O2 — CID 23987495

IUPAC4-N-(2-chloro-3-methylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1cccc(Nc2ncnc(N)c2[N+](=O)[O-])c1Cl
InChIInChI=1S/C11H10ClN5O2/c1-6-3-2-4-7(8(6)12)16-11-9(17(18)19)10(13)14-5-15-11/h2-5H,1H3,(H3,13,14,15,16)
InChIKeyGBQQKLSFIQSAAT-UHFFFAOYSA-N
MW279.69 g/mol
LogP2.67
Rot. Bonds3

About 4-N-(2-chloro-3-methylphenyl)-5-nitropyrimidine-4,6-diamine

4-N-(2-chloro-3-methylphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23987495) has the molecular formula C11H10ClN5O2 and a molecular weight of 279.69 g/mol. Its IUPAC name is 4-N-(2-chloro-3-methylphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2-chloro-3-methylphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23987495
Molecular FormulaC11H10ClN5O2
Molecular Weight279.69 g/mol
Exact Mass279.05
IUPAC Name4-N-(2-chloro-3-methylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1cccc(Nc2ncnc(N)c2[N+](=O)[O-])c1Cl
InChIInChI=1S/C11H10ClN5O2/c1-6-3-2-4-7(8(6)12)16-11-9(17(18)19)10(13)14-5-15-11/h2-5H,1H3,(H3,13,14,15,16)
InChIKeyGBQQKLSFIQSAAT-UHFFFAOYSA-N
XLogP2.67
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.69
LogP ≤ 52.67
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

2-[(6-amino-5-nitropyrimidin-4-yl)amino]-6-methylbenzonitrile
CID 107801897
4-N-(2,3-dichlorophenyl)-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22530903
4-N-(2-chloro-3-methylphenyl)-5-methylpyrimidine-4,6-diamine
CID 114250669
4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 2959709
4-N-(3-chloro-2-methylphenyl)-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23483963
6-N-(3-chloro-4-methylphenyl)-4-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485280
4-N-(2,3-dimethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486904
6-N-(3-chlorophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22531902
3-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-methylbenzonitrile
CID 80822627
4-N-(2,6-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 2959694
6-(2-tert-butylhydrazinyl)-N-(2,3-dichlorophenyl)-5-nitropyrimidin-4-amine
CID 22530966
4-N-(5-bromo-4-fluoro-2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 107594461

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-chloro-3-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2-chloro-3-methylphenyl)-5-nitropyrimidine-4,6-diamine (CID 23987495) is 4-N-(2-chloro-3-methylphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2-chloro-3-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2-chloro-3-methylphenyl)-5-nitropyrimidine-4,6-diamine is Cc1cccc(Nc2ncnc(N)c2[N+](=O)[O-])c1Cl.
What is the InChIKey of 4-N-(2-chloro-3-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is GBQQKLSFIQSAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5O2/c1-6-3-2-4-7(8(6)12)16-11-9(17(18)19)10(13)14-5-15-11/h2-5H,1H3,(H3,13,14,15,16).
What are the key properties of 4-N-(2-chloro-3-methylphenyl)-5-nitropyrimidine-4,6-diamine?
4-N-(2-chloro-3-methylphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 279.69 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-chloro-3-methylphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23987495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).