5-methanimidoyl-2-(2-methylbutyl)-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one

C14H22N4O2 — CID 143871151

IUPAC5-methanimidoyl-2-(2-methylbutyl)-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCOC2)nc(CC(C)CC)[nH]c1=O
InChIInChI=1S/C14H22N4O2/c1-3-9(2)6-12-17-13(11(7-15)14(19)18-12)16-10-4-5-20-8-10/h7,9-10,15H,3-6,8H2,1-2H3,(H2,16,17,18,19)/b15-7+
InChIKeyBHVQUIRHGXUJAK-VIZOYTHASA-N
MW278.36 g/mol
LogP1.56
Rot. Bonds6

About 5-methanimidoyl-2-(2-methylbutyl)-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one

5-methanimidoyl-2-(2-methylbutyl)-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one (PubChem CID 143871151) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 5-methanimidoyl-2-(2-methylbutyl)-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methanimidoyl-2-(2-methylbutyl)-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one
PubChem CID143871151
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name5-methanimidoyl-2-(2-methylbutyl)-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCOC2)nc(CC(C)CC)[nH]c1=O
InChIInChI=1S/C14H22N4O2/c1-3-9(2)6-12-17-13(11(7-15)14(19)18-12)16-10-4-5-20-8-10/h7,9-10,15H,3-6,8H2,1-2H3,(H2,16,17,18,19)/b15-7+
InChIKeyBHVQUIRHGXUJAK-VIZOYTHASA-N
XLogP1.56
TPSA90.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-methanimidoyl-2-(2-methylbutyl)-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methanimidoyl-2-(2-methylbutyl)-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-methanimidoyl-2-(2-methylbutyl)-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one (CID 143871151) is 5-methanimidoyl-2-(2-methylbutyl)-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methanimidoyl-2-(2-methylbutyl)-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-methanimidoyl-2-(2-methylbutyl)-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one is [H]/N=C/c1c(NC2CCOC2)nc(CC(C)CC)[nH]c1=O.
What is the InChIKey of 5-methanimidoyl-2-(2-methylbutyl)-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one?
The InChIKey is BHVQUIRHGXUJAK-VIZOYTHASA-N. The full InChI is InChI=1S/C14H22N4O2/c1-3-9(2)6-12-17-13(11(7-15)14(19)18-12)16-10-4-5-20-8-10/h7,9-10,15H,3-6,8H2,1-2H3,(H2,16,17,18,19)/b15-7+.
What are the key properties of 5-methanimidoyl-2-(2-methylbutyl)-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one?
5-methanimidoyl-2-(2-methylbutyl)-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one has a molecular weight of 278.36 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methanimidoyl-2-(2-methylbutyl)-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 143871151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).