6-chloro-5-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine

C12H11ClN4O2 — CID 114156694

IUPAC6-chloro-5-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
SMILESCc1c(Cl)ncnc1NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11ClN4O2/c1-8-11(13)15-7-16-12(8)14-6-9-3-2-4-10(5-9)17(18)19/h2-5,7H,6H2,1H3,(H,14,15,16)
InChIKeyGOOTZAONVCYXFF-UHFFFAOYSA-N
MW278.70 g/mol
LogP2.96
Rot. Bonds4

About 6-chloro-5-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine

6-chloro-5-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine (PubChem CID 114156694) has the molecular formula C12H11ClN4O2 and a molecular weight of 278.70 g/mol. Its IUPAC name is 6-chloro-5-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-5-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
PubChem CID114156694
Molecular FormulaC12H11ClN4O2
Molecular Weight278.70 g/mol
Exact Mass278.06
IUPAC Name6-chloro-5-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
SMILESCc1c(Cl)ncnc1NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11ClN4O2/c1-8-11(13)15-7-16-12(8)14-6-9-3-2-4-10(5-9)17(18)19/h2-5,7H,6H2,1H3,(H,14,15,16)
InChIKeyGOOTZAONVCYXFF-UHFFFAOYSA-N
XLogP2.96
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 52.96
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

6-chloro-5-methoxy-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
CID 106194851
[3-[[(6-chloro-5-methylpyrimidin-4-yl)amino]methyl]phenyl]methanol
CID 114156936
5-bromo-3-chloro-N-[(3-nitrophenyl)methyl]pyridin-2-amine
CID 103580153
2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842
6-ethyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
CID 55083921
6-chloro-5-ethyl-N-[(4-nitrophenyl)methyl]pyrimidin-4-amine
CID 106192647
6-hydrazinyl-N-[(3-methylphenyl)methyl]-5-nitropyrimidin-4-amine
CID 80899344
2,6-diethyl-N-[(3-nitrophenyl)methyl]aniline
CID 62327157
6-N-[(4-chlorophenyl)methyl]-5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 22532740
6-chloro-N-[(3-nitrophenyl)methyl]pyrazin-2-amine
CID 47453552
5-methyl-N-[(3-nitrophenyl)methyl]pyridin-3-amine
CID 75386276
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-5-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine (CID 114156694) is 6-chloro-5-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-5-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-5-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine is Cc1c(Cl)ncnc1NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 6-chloro-5-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine?
The InChIKey is GOOTZAONVCYXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O2/c1-8-11(13)15-7-16-12(8)14-6-9-3-2-4-10(5-9)17(18)19/h2-5,7H,6H2,1H3,(H,14,15,16).
What are the key properties of 6-chloro-5-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine?
6-chloro-5-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine has a molecular weight of 278.70 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 114156694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).