6-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine

C13H13ClN4O2 — CID 62100855

IUPAC6-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine
SMILESCc1ccc(CN(C)c2ncnc(Cl)c2[N+](=O)[O-])cc1
InChIInChI=1S/C13H13ClN4O2/c1-9-3-5-10(6-4-9)7-17(2)13-11(18(19)20)12(14)15-8-16-13/h3-6,8H,7H2,1-2H3
InChIKeyIJQUGIJLNDGBPA-UHFFFAOYSA-N
MW292.73 g/mol
LogP2.98
Rot. Bonds4

About 6-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine

6-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine (PubChem CID 62100855) has the molecular formula C13H13ClN4O2 and a molecular weight of 292.73 g/mol. Its IUPAC name is 6-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine
PubChem CID62100855
Molecular FormulaC13H13ClN4O2
Molecular Weight292.73 g/mol
Exact Mass292.07
IUPAC Name6-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine
SMILESCc1ccc(CN(C)c2ncnc(Cl)c2[N+](=O)[O-])cc1
InChIInChI=1S/C13H13ClN4O2/c1-9-3-5-10(6-4-9)7-17(2)13-11(18(19)20)12(14)15-8-16-13/h3-6,8H,7H2,1-2H3
InChIKeyIJQUGIJLNDGBPA-UHFFFAOYSA-N
XLogP2.98
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 52.98
H-Bond Donors ≤ 50
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-N-[(4-fluorophenyl)methyl]-N-methyl-5-nitropyrimidin-4-amine
CID 62101349
6-chloro-N-methyl-5-nitro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
CID 62102823
6-chloro-N-(furan-3-ylmethyl)-N-methyl-5-nitropyrimidin-4-amine
CID 55035481
6-chloro-N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-nitropyrimidin-4-amine
CID 62101850
6-chloro-N-methyl-5-nitro-N-propylpyrimidin-4-amine
CID 62102659
6-chloro-N-[(2-fluorophenyl)methyl]-N-methyl-5-nitropyrimidin-4-amine
CID 62101190
6-chloro-N,N-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine
CID 169171407
N-[(4-bromothiophen-2-yl)methyl]-6-chloro-N-methyl-5-nitropyrimidin-4-amine
CID 62101199
4-N-benzyl-6-N-(2,5-dimethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23477921
2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]-N,N-dimethylacetamide
CID 62101026
6-chloro-N-methyl-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 62101698
6-chloro-N-methyl-5-nitro-N-pentan-3-ylpyrimidin-4-amine
CID 62100691

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine?
The IUPAC name of 6-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine (CID 62100855) is 6-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine is Cc1ccc(CN(C)c2ncnc(Cl)c2[N+](=O)[O-])cc1.
What is the InChIKey of 6-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine?
The InChIKey is IJQUGIJLNDGBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2/c1-9-3-5-10(6-4-9)7-17(2)13-11(18(19)20)12(14)15-8-16-13/h3-6,8H,7H2,1-2H3.
What are the key properties of 6-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine?
6-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine has a molecular weight of 292.73 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 62100855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).