4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

C14H18N6O3 — CID 16728982

IUPAC4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
SMILESCc1nc(NCC2CCCO2)nc(-n2ccnc2C)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N6O3/c1-9-12(20(21)22)13(19-6-5-15-10(19)2)18-14(17-9)16-8-11-4-3-7-23-11/h5-6,11H,3-4,7-8H2,1-2H3,(H,16,17,18)
InChIKeySFRSLHLVANFTHO-UHFFFAOYSA-N
MW318.34 g/mol
LogP1.78
Rot. Bonds5

About 4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine (PubChem CID 16728982) has the molecular formula C14H18N6O3 and a molecular weight of 318.34 g/mol. Its IUPAC name is 4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
PubChem CID16728982
Molecular FormulaC14H18N6O3
Molecular Weight318.34 g/mol
Exact Mass318.14
IUPAC Name4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
SMILESCc1nc(NCC2CCCO2)nc(-n2ccnc2C)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N6O3/c1-9-12(20(21)22)13(19-6-5-15-10(19)2)18-14(17-9)16-8-11-4-3-7-23-11/h5-6,11H,3-4,7-8H2,1-2H3,(H,16,17,18)
InChIKeySFRSLHLVANFTHO-UHFFFAOYSA-N
XLogP1.78
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 51.78
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 4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine?
The IUPAC name of 4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine (CID 16728982) is 4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine?
The canonical SMILES for 4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine is Cc1nc(NCC2CCCO2)nc(-n2ccnc2C)c1[N+](=O)[O-].
What is the InChIKey of 4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine?
The InChIKey is SFRSLHLVANFTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O3/c1-9-12(20(21)22)13(19-6-5-15-10(19)2)18-14(17-9)16-8-11-4-3-7-23-11/h5-6,11H,3-4,7-8H2,1-2H3,(H,16,17,18).
What are the key properties of 4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine?
4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine has a molecular weight of 318.34 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine is sourced from PubChem (CID 16728982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).