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

C12H10ClFN4O2 — CID 62101349

IUPAC6-chloro-N-[(4-fluorophenyl)methyl]-N-methyl-5-nitropyrimidin-4-amine
SMILESCN(Cc1ccc(F)cc1)c1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H10ClFN4O2/c1-17(6-8-2-4-9(14)5-3-8)12-10(18(19)20)11(13)15-7-16-12/h2-5,7H,6H2,1H3
InChIKeyQVZZATAILHNZNT-UHFFFAOYSA-N
MW296.69 g/mol
LogP2.81
Rot. Bonds4

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

6-chloro-N-[(4-fluorophenyl)methyl]-N-methyl-5-nitropyrimidin-4-amine (PubChem CID 62101349) has the molecular formula C12H10ClFN4O2 and a molecular weight of 296.69 g/mol. Its IUPAC name is 6-chloro-N-[(4-fluorophenyl)methyl]-N-methyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[(4-fluorophenyl)methyl]-N-methyl-5-nitropyrimidin-4-amine
PubChem CID62101349
Molecular FormulaC12H10ClFN4O2
Molecular Weight296.69 g/mol
Exact Mass296.05
IUPAC Name6-chloro-N-[(4-fluorophenyl)methyl]-N-methyl-5-nitropyrimidin-4-amine
SMILESCN(Cc1ccc(F)cc1)c1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H10ClFN4O2/c1-17(6-8-2-4-9(14)5-3-8)12-10(18(19)20)11(13)15-7-16-12/h2-5,7H,6H2,1H3
InChIKeyQVZZATAILHNZNT-UHFFFAOYSA-N
XLogP2.81
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.69
LogP ≤ 52.81
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-methyl-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine
CID 62100855
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-[(2-fluorophenyl)methyl]-N-methyl-5-nitropyrimidin-4-amine
CID 62101190
6-chloro-N-methyl-5-nitro-N-propylpyrimidin-4-amine
CID 62102659
6-chloro-N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-nitropyrimidin-4-amine
CID 62101850
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
2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]-N,N-dimethylacetamide
CID 62101026
6-chloro-N-methyl-5-nitro-N-pentan-3-ylpyrimidin-4-amine
CID 62100691
4-N-benzyl-6-N-(2,5-dichlorophenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23478001
N-benzyl-6-ethoxy-N-methyl-5-nitropyrimidin-4-amine
CID 23478068

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(4-fluorophenyl)methyl]-N-methyl-5-nitropyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[(4-fluorophenyl)methyl]-N-methyl-5-nitropyrimidin-4-amine (CID 62101349) is 6-chloro-N-[(4-fluorophenyl)methyl]-N-methyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[(4-fluorophenyl)methyl]-N-methyl-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[(4-fluorophenyl)methyl]-N-methyl-5-nitropyrimidin-4-amine is CN(Cc1ccc(F)cc1)c1ncnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 6-chloro-N-[(4-fluorophenyl)methyl]-N-methyl-5-nitropyrimidin-4-amine?
The InChIKey is QVZZATAILHNZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN4O2/c1-17(6-8-2-4-9(14)5-3-8)12-10(18(19)20)11(13)15-7-16-12/h2-5,7H,6H2,1H3.
What are the key properties of 6-chloro-N-[(4-fluorophenyl)methyl]-N-methyl-5-nitropyrimidin-4-amine?
6-chloro-N-[(4-fluorophenyl)methyl]-N-methyl-5-nitropyrimidin-4-amine has a molecular weight of 296.69 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(4-fluorophenyl)methyl]-N-methyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 62101349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).