2-(cyclohexylmethyl)-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one

C17H26N4O2 — CID 143871154

IUPAC2-(cyclohexylmethyl)-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCCOC2)nc(CC2CCCCC2)[nH]c1=O
InChIInChI=1S/C17H26N4O2/c18-10-14-16(19-13-7-4-8-23-11-13)20-15(21-17(14)22)9-12-5-2-1-3-6-12/h10,12-13,18H,1-9,11H2,(H2,19,20,21,22)/b18-10+
InChIKeyFYIIVQJXTOZICO-VCHYOVAHSA-N
MW318.42 g/mol
LogP2.48
Rot. Bonds5

About 2-(cyclohexylmethyl)-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one

2-(cyclohexylmethyl)-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one (PubChem CID 143871154) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one
PubChem CID143871154
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name2-(cyclohexylmethyl)-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCCOC2)nc(CC2CCCCC2)[nH]c1=O
InChIInChI=1S/C17H26N4O2/c18-10-14-16(19-13-7-4-8-23-11-13)20-15(21-17(14)22)9-12-5-2-1-3-6-12/h10,12-13,18H,1-9,11H2,(H2,19,20,21,22)/b18-10+
InChIKeyFYIIVQJXTOZICO-VCHYOVAHSA-N
XLogP2.48
TPSA90.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.48
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 2-(cyclohexylmethyl)-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-(cyclohexylmethyl)-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one (CID 143871154) is 2-(cyclohexylmethyl)-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(cyclohexylmethyl)-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(cyclohexylmethyl)-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one is [H]/N=C/c1c(NC2CCCOC2)nc(CC2CCCCC2)[nH]c1=O.
What is the InChIKey of 2-(cyclohexylmethyl)-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one?
The InChIKey is FYIIVQJXTOZICO-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H26N4O2/c18-10-14-16(19-13-7-4-8-23-11-13)20-15(21-17(14)22)9-12-5-2-1-3-6-12/h10,12-13,18H,1-9,11H2,(H2,19,20,21,22)/b18-10+.
What are the key properties of 2-(cyclohexylmethyl)-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one?
2-(cyclohexylmethyl)-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one has a molecular weight of 318.42 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 143871154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).