N-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-6-(trifluoromethyl)pyrimidin-2-amine

C13H10ClF3N4O2 — CID 125419352

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(C(F)(F)F)nc(NCc2cc([N+](=O)[O-])ccc2Cl)n1
InChIInChI=1S/C13H10ClF3N4O2/c1-7-4-11(13(15,16)17)20-12(19-7)18-6-8-5-9(21(22)23)2-3-10(8)14/h2-5H,6H2,1H3,(H,18,19,20)
InChIKeyDBVLZQSRYYZWHJ-UHFFFAOYSA-N
MW346.70 g/mol
LogP3.98
Rot. Bonds4

About N-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-6-(trifluoromethyl)pyrimidin-2-amine

N-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 125419352) has the molecular formula C13H10ClF3N4O2 and a molecular weight of 346.70 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID125419352
Molecular FormulaC13H10ClF3N4O2
Molecular Weight346.70 g/mol
Exact Mass346.04
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(C(F)(F)F)nc(NCc2cc([N+](=O)[O-])ccc2Cl)n1
InChIInChI=1S/C13H10ClF3N4O2/c1-7-4-11(13(15,16)17)20-12(19-7)18-6-8-5-9(21(22)23)2-3-10(8)14/h2-5H,6H2,1H3,(H,18,19,20)
InChIKeyDBVLZQSRYYZWHJ-UHFFFAOYSA-N
XLogP3.98
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.70
LogP ≤ 53.98
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

3-chloro-N-[(2-chloro-5-nitrophenyl)methyl]-2-methylaniline
CID 43462231
N-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trifluoroaniline
CID 62811058
N-[(2-chloro-5-nitrophenyl)methyl]-2-ethylaniline
CID 43462286
1-N-[(2-chloro-5-nitrophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 43462316
3-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 113243430
2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6-(trifluoromethyl)pyrimidine
CID 126389994
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methylpyrimidine
CID 62267130
N-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
N-[(2-chloro-5-nitrophenyl)methyl]-4-methoxy-2-methylaniline
CID 62868027
1-(2-chloro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 61282617
2-chloro-N-[(2-chlorophenyl)methyl]-5-nitroaniline
CID 43718808
1-(2-chloro-5-nitrophenyl)-N-ethoxymethanamine
CID 78993353

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-6-(trifluoromethyl)pyrimidin-2-amine (CID 125419352) is N-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-6-(trifluoromethyl)pyrimidin-2-amine is Cc1cc(C(F)(F)F)nc(NCc2cc([N+](=O)[O-])ccc2Cl)n1.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is DBVLZQSRYYZWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N4O2/c1-7-4-11(13(15,16)17)20-12(19-7)18-6-8-5-9(21(22)23)2-3-10(8)14/h2-5H,6H2,1H3,(H,18,19,20).
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-6-(trifluoromethyl)pyrimidin-2-amine?
N-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 346.70 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 125419352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).