5-methanimidoyl-4-(oxan-4-ylamino)-2-propyl-1H-pyrimidin-6-one

C13H20N4O2 — CID 136953186

IUPAC5-methanimidoyl-4-(oxan-4-ylamino)-2-propyl-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCOCC2)nc(CCC)[nH]c1=O
InChIInChI=1S/C13H20N4O2/c1-2-3-11-16-12(10(8-14)13(18)17-11)15-9-4-6-19-7-5-9/h8-9,14H,2-7H2,1H3,(H2,15,16,17,18)/b14-8+
InChIKeyOTMXYEKPPUMCHQ-RIYZIHGNSA-N
MW264.33 g/mol
LogP1.31
Rot. Bonds5

About 5-methanimidoyl-4-(oxan-4-ylamino)-2-propyl-1H-pyrimidin-6-one

5-methanimidoyl-4-(oxan-4-ylamino)-2-propyl-1H-pyrimidin-6-one (PubChem CID 136953186) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 5-methanimidoyl-4-(oxan-4-ylamino)-2-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methanimidoyl-4-(oxan-4-ylamino)-2-propyl-1H-pyrimidin-6-one
PubChem CID136953186
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name5-methanimidoyl-4-(oxan-4-ylamino)-2-propyl-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCOCC2)nc(CCC)[nH]c1=O
InChIInChI=1S/C13H20N4O2/c1-2-3-11-16-12(10(8-14)13(18)17-11)15-9-4-6-19-7-5-9/h8-9,14H,2-7H2,1H3,(H2,15,16,17,18)/b14-8+
InChIKeyOTMXYEKPPUMCHQ-RIYZIHGNSA-N
XLogP1.31
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 ≤ 51.31
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-4-(oxan-4-ylamino)-2-propyl-1H-pyrimidin-6-one?
The IUPAC name of 5-methanimidoyl-4-(oxan-4-ylamino)-2-propyl-1H-pyrimidin-6-one (CID 136953186) is 5-methanimidoyl-4-(oxan-4-ylamino)-2-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methanimidoyl-4-(oxan-4-ylamino)-2-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-methanimidoyl-4-(oxan-4-ylamino)-2-propyl-1H-pyrimidin-6-one is [H]/N=C/c1c(NC2CCOCC2)nc(CCC)[nH]c1=O.
What is the InChIKey of 5-methanimidoyl-4-(oxan-4-ylamino)-2-propyl-1H-pyrimidin-6-one?
The InChIKey is OTMXYEKPPUMCHQ-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-2-3-11-16-12(10(8-14)13(18)17-11)15-9-4-6-19-7-5-9/h8-9,14H,2-7H2,1H3,(H2,15,16,17,18)/b14-8+.
What are the key properties of 5-methanimidoyl-4-(oxan-4-ylamino)-2-propyl-1H-pyrimidin-6-one?
5-methanimidoyl-4-(oxan-4-ylamino)-2-propyl-1H-pyrimidin-6-one has a molecular weight of 264.33 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methanimidoyl-4-(oxan-4-ylamino)-2-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136953186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).