N-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrimidin-2-amine

C17H14N4O3 — CID 24762003

IUPACN-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrimidin-2-amine
SMILESCOc1ccc(Nc2nccc(-c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C17H14N4O3/c1-24-15-8-4-13(5-9-15)19-17-18-11-10-16(20-17)12-2-6-14(7-3-12)21(22)23/h2-11H,1H3,(H,18,19,20)
InChIKeyVIFPTZRXRLRHGW-UHFFFAOYSA-N
MW322.32 g/mol
LogP3.80
Rot. Bonds5

About N-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrimidin-2-amine

N-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrimidin-2-amine (PubChem CID 24762003) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrimidin-2-amine
PubChem CID24762003
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC NameN-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrimidin-2-amine
SMILESCOc1ccc(Nc2nccc(-c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C17H14N4O3/c1-24-15-8-4-13(5-9-15)19-17-18-11-10-16(20-17)12-2-6-14(7-3-12)21(22)23/h2-11H,1H3,(H,18,19,20)
InChIKeyVIFPTZRXRLRHGW-UHFFFAOYSA-N
XLogP3.80
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.80
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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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrimidin-2-amine?
The IUPAC name of N-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrimidin-2-amine (CID 24762003) is N-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrimidin-2-amine.
What is the SMILES notation for N-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrimidin-2-amine?
The canonical SMILES for N-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrimidin-2-amine is COc1ccc(Nc2nccc(-c3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrimidin-2-amine?
The InChIKey is VIFPTZRXRLRHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-24-15-8-4-13(5-9-15)19-17-18-11-10-16(20-17)12-2-6-14(7-3-12)21(22)23/h2-11H,1H3,(H,18,19,20).
What are the key properties of N-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrimidin-2-amine?
N-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrimidin-2-amine has a molecular weight of 322.32 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrimidin-2-amine is sourced from PubChem (CID 24762003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).