N-benzyl-5-methyl-4-(4-nitrophenyl)pyrimidin-2-amine

C18H16N4O2 — CID 172560950

IUPACN-benzyl-5-methyl-4-(4-nitrophenyl)pyrimidin-2-amine
SMILESCc1cnc(NCc2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N4O2/c1-13-11-19-18(20-12-14-5-3-2-4-6-14)21-17(13)15-7-9-16(10-8-15)22(23)24/h2-11H,12H2,1H3,(H,19,20,21)
InChIKeySZKQNECNORGRKB-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.97
Rot. Bonds5

About N-benzyl-5-methyl-4-(4-nitrophenyl)pyrimidin-2-amine

N-benzyl-5-methyl-4-(4-nitrophenyl)pyrimidin-2-amine (PubChem CID 172560950) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is N-benzyl-5-methyl-4-(4-nitrophenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-benzyl-5-methyl-4-(4-nitrophenyl)pyrimidin-2-amine
PubChem CID172560950
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC NameN-benzyl-5-methyl-4-(4-nitrophenyl)pyrimidin-2-amine
SMILESCc1cnc(NCc2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N4O2/c1-13-11-19-18(20-12-14-5-3-2-4-6-14)21-17(13)15-7-9-16(10-8-15)22(23)24/h2-11H,12H2,1H3,(H,19,20,21)
InChIKeySZKQNECNORGRKB-UHFFFAOYSA-N
XLogP3.97
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.97
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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-methyl-4-(4-nitrophenyl)pyrimidin-2-amine?
The IUPAC name of N-benzyl-5-methyl-4-(4-nitrophenyl)pyrimidin-2-amine (CID 172560950) is N-benzyl-5-methyl-4-(4-nitrophenyl)pyrimidin-2-amine.
What is the SMILES notation for N-benzyl-5-methyl-4-(4-nitrophenyl)pyrimidin-2-amine?
The canonical SMILES for N-benzyl-5-methyl-4-(4-nitrophenyl)pyrimidin-2-amine is Cc1cnc(NCc2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-benzyl-5-methyl-4-(4-nitrophenyl)pyrimidin-2-amine?
The InChIKey is SZKQNECNORGRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-13-11-19-18(20-12-14-5-3-2-4-6-14)21-17(13)15-7-9-16(10-8-15)22(23)24/h2-11H,12H2,1H3,(H,19,20,21).
What are the key properties of N-benzyl-5-methyl-4-(4-nitrophenyl)pyrimidin-2-amine?
N-benzyl-5-methyl-4-(4-nitrophenyl)pyrimidin-2-amine has a molecular weight of 320.35 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-methyl-4-(4-nitrophenyl)pyrimidin-2-amine is sourced from PubChem (CID 172560950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).