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

C13H20N4O2 — CID 143871169

IUPAC5-methanimidoyl-2-(2-methylpropyl)-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCOC2)nc(CC(C)C)[nH]c1=O
InChIInChI=1S/C13H20N4O2/c1-8(2)5-11-16-12(10(6-14)13(18)17-11)15-9-3-4-19-7-9/h6,8-9,14H,3-5,7H2,1-2H3,(H2,15,16,17,18)/b14-6+
InChIKeyCEHDBZWIMAUKHP-MKMNVTDBSA-N
MW264.33 g/mol
LogP1.17
Rot. Bonds5

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

5-methanimidoyl-2-(2-methylpropyl)-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one (PubChem CID 143871169) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 5-methanimidoyl-2-(2-methylpropyl)-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methanimidoyl-2-(2-methylpropyl)-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one
PubChem CID143871169
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name5-methanimidoyl-2-(2-methylpropyl)-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCOC2)nc(CC(C)C)[nH]c1=O
InChIInChI=1S/C13H20N4O2/c1-8(2)5-11-16-12(10(6-14)13(18)17-11)15-9-3-4-19-7-9/h6,8-9,14H,3-5,7H2,1-2H3,(H2,15,16,17,18)/b14-6+
InChIKeyCEHDBZWIMAUKHP-MKMNVTDBSA-N
XLogP1.17
TPSA90.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methanimidoyl-2-(2-methylpropyl)-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-methanimidoyl-2-(2-methylpropyl)-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one (CID 143871169) is 5-methanimidoyl-2-(2-methylpropyl)-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methanimidoyl-2-(2-methylpropyl)-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-methanimidoyl-2-(2-methylpropyl)-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one is [H]/N=C/c1c(NC2CCOC2)nc(CC(C)C)[nH]c1=O.
What is the InChIKey of 5-methanimidoyl-2-(2-methylpropyl)-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one?
The InChIKey is CEHDBZWIMAUKHP-MKMNVTDBSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-8(2)5-11-16-12(10(6-14)13(18)17-11)15-9-3-4-19-7-9/h6,8-9,14H,3-5,7H2,1-2H3,(H2,15,16,17,18)/b14-6+.
What are the key properties of 5-methanimidoyl-2-(2-methylpropyl)-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one?
5-methanimidoyl-2-(2-methylpropyl)-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one has a molecular weight of 264.33 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methanimidoyl-2-(2-methylpropyl)-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 143871169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).