4-methyl-5-nitro-6-phenylmethoxypyrimidin-2-amine

C12H12N4O3 — CID 10244340

IUPAC4-methyl-5-nitro-6-phenylmethoxypyrimidin-2-amine
SMILESCc1nc(N)nc(OCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O3/c1-8-10(16(17)18)11(15-12(13)14-8)19-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,13,14,15)
InChIKeyQRPFYXCKZRCRTD-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.85
Rot. Bonds4

About 4-methyl-5-nitro-6-phenylmethoxypyrimidin-2-amine

4-methyl-5-nitro-6-phenylmethoxypyrimidin-2-amine (PubChem CID 10244340) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 4-methyl-5-nitro-6-phenylmethoxypyrimidin-2-amine.

Molecular Properties

Compound Name4-methyl-5-nitro-6-phenylmethoxypyrimidin-2-amine
PubChem CID10244340
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name4-methyl-5-nitro-6-phenylmethoxypyrimidin-2-amine
SMILESCc1nc(N)nc(OCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O3/c1-8-10(16(17)18)11(15-12(13)14-8)19-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,13,14,15)
InChIKeyQRPFYXCKZRCRTD-UHFFFAOYSA-N
XLogP1.85
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.85
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 4-methyl-5-nitro-6-phenylmethoxypyrimidin-2-amine?
The IUPAC name of 4-methyl-5-nitro-6-phenylmethoxypyrimidin-2-amine (CID 10244340) is 4-methyl-5-nitro-6-phenylmethoxypyrimidin-2-amine.
What is the SMILES notation for 4-methyl-5-nitro-6-phenylmethoxypyrimidin-2-amine?
The canonical SMILES for 4-methyl-5-nitro-6-phenylmethoxypyrimidin-2-amine is Cc1nc(N)nc(OCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 4-methyl-5-nitro-6-phenylmethoxypyrimidin-2-amine?
The InChIKey is QRPFYXCKZRCRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-8-10(16(17)18)11(15-12(13)14-8)19-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,13,14,15).
What are the key properties of 4-methyl-5-nitro-6-phenylmethoxypyrimidin-2-amine?
4-methyl-5-nitro-6-phenylmethoxypyrimidin-2-amine has a molecular weight of 260.25 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-nitro-6-phenylmethoxypyrimidin-2-amine is sourced from PubChem (CID 10244340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).