N-(3-chlorophenyl)-4-(4-methoxy-3-nitrophenyl)pyrimidin-2-amine

C17H13ClN4O3 — CID 10247713

IUPACN-(3-chlorophenyl)-4-(4-methoxy-3-nitrophenyl)pyrimidin-2-amine
SMILESCOc1ccc(-c2ccnc(Nc3cccc(Cl)c3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13ClN4O3/c1-25-16-6-5-11(9-15(16)22(23)24)14-7-8-19-17(21-14)20-13-4-2-3-12(18)10-13/h2-10H,1H3,(H,19,20,21)
InChIKeyNMPVZHHRPJZNEK-UHFFFAOYSA-N
MW356.77 g/mol
LogP4.46
Rot. Bonds5

About N-(3-chlorophenyl)-4-(4-methoxy-3-nitrophenyl)pyrimidin-2-amine

N-(3-chlorophenyl)-4-(4-methoxy-3-nitrophenyl)pyrimidin-2-amine (PubChem CID 10247713) has the molecular formula C17H13ClN4O3 and a molecular weight of 356.77 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-(4-methoxy-3-nitrophenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-(4-methoxy-3-nitrophenyl)pyrimidin-2-amine
PubChem CID10247713
Molecular FormulaC17H13ClN4O3
Molecular Weight356.77 g/mol
Exact Mass356.07
IUPAC NameN-(3-chlorophenyl)-4-(4-methoxy-3-nitrophenyl)pyrimidin-2-amine
SMILESCOc1ccc(-c2ccnc(Nc3cccc(Cl)c3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13ClN4O3/c1-25-16-6-5-11(9-15(16)22(23)24)14-7-8-19-17(21-14)20-13-4-2-3-12(18)10-13/h2-10H,1H3,(H,19,20,21)
InChIKeyNMPVZHHRPJZNEK-UHFFFAOYSA-N
XLogP4.46
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 54.46
H-Bond Donors ≤ 51
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

N-(3-chlorophenyl)-4-(4-methoxy-3-nitrophenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-(3-methoxyphenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-(3-phenylphenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-phenylpyrimidin-2-amine
CID 160549564
1-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]ethanone
CID 67365361
2-N-(3-chlorophenyl)-4-N-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112903721
N-(3-chlorophenyl)-4-(2-ethyl-4-pyridinyl)pyrimidin-2-amine
CID 67364353
4-[2-(aminomethyl)-4-pyridinyl]-N-(3-chlorophenyl)pyrimidin-2-amine
CID 67365498
N-(3-chlorophenyl)-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 71602992
4-(2-butan-2-yloxy-4-pyridinyl)-N-(3-chlorophenyl)pyrimidin-2-amine
CID 16746118
1-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]ethyl acetate
CID 67365198
4-(3-cyclopentyloxy-4-methoxyphenyl)-N-(2-nitrophenyl)pyrimidin-2-amine
CID 69128580
N-(3-chlorophenyl)-4-[2-(2-propan-2-ylidenehydrazinyl)-4-pyridinyl]pyrimidin-2-amine
CID 142249187
4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(1-methoxybutan-2-yl)pyridine-2-carboxamide
CID 25122224
4-(2-chloro-3-methyl-4-pyridinyl)-N-(3-chlorophenyl)pyrimidin-2-amine
CID 24990163

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-(4-methoxy-3-nitrophenyl)pyrimidin-2-amine?
The IUPAC name of N-(3-chlorophenyl)-4-(4-methoxy-3-nitrophenyl)pyrimidin-2-amine (CID 10247713) is N-(3-chlorophenyl)-4-(4-methoxy-3-nitrophenyl)pyrimidin-2-amine.
What is the SMILES notation for N-(3-chlorophenyl)-4-(4-methoxy-3-nitrophenyl)pyrimidin-2-amine?
The canonical SMILES for N-(3-chlorophenyl)-4-(4-methoxy-3-nitrophenyl)pyrimidin-2-amine is COc1ccc(-c2ccnc(Nc3cccc(Cl)c3)n2)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-chlorophenyl)-4-(4-methoxy-3-nitrophenyl)pyrimidin-2-amine?
The InChIKey is NMPVZHHRPJZNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O3/c1-25-16-6-5-11(9-15(16)22(23)24)14-7-8-19-17(21-14)20-13-4-2-3-12(18)10-13/h2-10H,1H3,(H,19,20,21).
What are the key properties of N-(3-chlorophenyl)-4-(4-methoxy-3-nitrophenyl)pyrimidin-2-amine?
N-(3-chlorophenyl)-4-(4-methoxy-3-nitrophenyl)pyrimidin-2-amine has a molecular weight of 356.77 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-(4-methoxy-3-nitrophenyl)pyrimidin-2-amine is sourced from PubChem (CID 10247713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).