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

C16H24N4O3 — CID 143871164

IUPAC5-methanimidoyl-4-(oxan-4-ylamino)-2-(oxan-4-ylmethyl)-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCOCC2)nc(CC2CCOCC2)[nH]c1=O
InChIInChI=1S/C16H24N4O3/c17-10-13-15(18-12-3-7-23-8-4-12)19-14(20-16(13)21)9-11-1-5-22-6-2-11/h10-12,17H,1-9H2,(H2,18,19,20,21)/b17-10+
InChIKeyPWLNJLJAPYSZQB-LICLKQGHSA-N
MW320.39 g/mol
LogP1.33
Rot. Bonds5

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

5-methanimidoyl-4-(oxan-4-ylamino)-2-(oxan-4-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 143871164) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 5-methanimidoyl-4-(oxan-4-ylamino)-2-(oxan-4-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methanimidoyl-4-(oxan-4-ylamino)-2-(oxan-4-ylmethyl)-1H-pyrimidin-6-one
PubChem CID143871164
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name5-methanimidoyl-4-(oxan-4-ylamino)-2-(oxan-4-ylmethyl)-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCOCC2)nc(CC2CCOCC2)[nH]c1=O
InChIInChI=1S/C16H24N4O3/c17-10-13-15(18-12-3-7-23-8-4-12)19-14(20-16(13)21)9-11-1-5-22-6-2-11/h10-12,17H,1-9H2,(H2,18,19,20,21)/b17-10+
InChIKeyPWLNJLJAPYSZQB-LICLKQGHSA-N
XLogP1.33
TPSA100.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(oxan-4-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-methanimidoyl-4-(oxan-4-ylamino)-2-(oxan-4-ylmethyl)-1H-pyrimidin-6-one (CID 143871164) is 5-methanimidoyl-4-(oxan-4-ylamino)-2-(oxan-4-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methanimidoyl-4-(oxan-4-ylamino)-2-(oxan-4-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-methanimidoyl-4-(oxan-4-ylamino)-2-(oxan-4-ylmethyl)-1H-pyrimidin-6-one is [H]/N=C/c1c(NC2CCOCC2)nc(CC2CCOCC2)[nH]c1=O.
What is the InChIKey of 5-methanimidoyl-4-(oxan-4-ylamino)-2-(oxan-4-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is PWLNJLJAPYSZQB-LICLKQGHSA-N. The full InChI is InChI=1S/C16H24N4O3/c17-10-13-15(18-12-3-7-23-8-4-12)19-14(20-16(13)21)9-11-1-5-22-6-2-11/h10-12,17H,1-9H2,(H2,18,19,20,21)/b17-10+.
What are the key properties of 5-methanimidoyl-4-(oxan-4-ylamino)-2-(oxan-4-ylmethyl)-1H-pyrimidin-6-one?
5-methanimidoyl-4-(oxan-4-ylamino)-2-(oxan-4-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 320.39 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methanimidoyl-4-(oxan-4-ylamino)-2-(oxan-4-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 143871164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).