N-[(2-methoxyphenyl)methyl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine

C16H16N6O3 — CID 7585692

IUPACN-[(2-methoxyphenyl)methyl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine
SMILESCOc1ccccc1CNc1cc(C)nc(-n2cc([N+](=O)[O-])cn2)n1
InChIInChI=1S/C16H16N6O3/c1-11-7-15(17-8-12-5-3-4-6-14(12)25-2)20-16(19-11)21-10-13(9-18-21)22(23)24/h3-7,9-10H,8H2,1-2H3,(H,17,19,20)
InChIKeyCESBMQHIZWSFDE-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.50
Rot. Bonds6

About N-[(2-methoxyphenyl)methyl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine

N-[(2-methoxyphenyl)methyl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine (PubChem CID 7585692) has the molecular formula C16H16N6O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine
PubChem CID7585692
Molecular FormulaC16H16N6O3
Molecular Weight340.34 g/mol
Exact Mass340.13
IUPAC NameN-[(2-methoxyphenyl)methyl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine
SMILESCOc1ccccc1CNc1cc(C)nc(-n2cc([N+](=O)[O-])cn2)n1
InChIInChI=1S/C16H16N6O3/c1-11-7-15(17-8-12-5-3-4-6-14(12)25-2)20-16(19-11)21-10-13(9-18-21)22(23)24/h3-7,9-10H,8H2,1-2H3,(H,17,19,20)
InChIKeyCESBMQHIZWSFDE-UHFFFAOYSA-N
XLogP2.50
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(2-methoxyphenyl)methyl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine (CID 7585692) is N-[(2-methoxyphenyl)methyl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine is COc1ccccc1CNc1cc(C)nc(-n2cc([N+](=O)[O-])cn2)n1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine?
The InChIKey is CESBMQHIZWSFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3/c1-11-7-15(17-8-12-5-3-4-6-14(12)25-2)20-16(19-11)21-10-13(9-18-21)22(23)24/h3-7,9-10H,8H2,1-2H3,(H,17,19,20).
What are the key properties of N-[(2-methoxyphenyl)methyl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine?
N-[(2-methoxyphenyl)methyl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine has a molecular weight of 340.34 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 7585692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).