2-(cyclopentylmethyl)-5-methanimidoyl-4-(prop-2-enylamino)-1H-pyrimidin-6-one

C14H20N4O — CID 142964109

IUPAC2-(cyclopentylmethyl)-5-methanimidoyl-4-(prop-2-enylamino)-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NCC=C)nc(CC2CCCC2)[nH]c1=O
InChIInChI=1S/C14H20N4O/c1-2-7-16-13-11(9-15)14(19)18-12(17-13)8-10-5-3-4-6-10/h2,9-10,15H,1,3-8H2,(H2,16,17,18,19)/b15-9+
InChIKeyQYFBUMDNKAPDFA-OQLLNIDSSA-N
MW260.34 g/mol
LogP2.10
Rot. Bonds6

About 2-(cyclopentylmethyl)-5-methanimidoyl-4-(prop-2-enylamino)-1H-pyrimidin-6-one

2-(cyclopentylmethyl)-5-methanimidoyl-4-(prop-2-enylamino)-1H-pyrimidin-6-one (PubChem CID 142964109) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-(cyclopentylmethyl)-5-methanimidoyl-4-(prop-2-enylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(cyclopentylmethyl)-5-methanimidoyl-4-(prop-2-enylamino)-1H-pyrimidin-6-one
PubChem CID142964109
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name2-(cyclopentylmethyl)-5-methanimidoyl-4-(prop-2-enylamino)-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NCC=C)nc(CC2CCCC2)[nH]c1=O
InChIInChI=1S/C14H20N4O/c1-2-7-16-13-11(9-15)14(19)18-12(17-13)8-10-5-3-4-6-10/h2,9-10,15H,1,3-8H2,(H2,16,17,18,19)/b15-9+
InChIKeyQYFBUMDNKAPDFA-OQLLNIDSSA-N
XLogP2.10
TPSA81.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylmethyl)-5-methanimidoyl-4-(prop-2-enylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-(cyclopentylmethyl)-5-methanimidoyl-4-(prop-2-enylamino)-1H-pyrimidin-6-one (CID 142964109) is 2-(cyclopentylmethyl)-5-methanimidoyl-4-(prop-2-enylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(cyclopentylmethyl)-5-methanimidoyl-4-(prop-2-enylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(cyclopentylmethyl)-5-methanimidoyl-4-(prop-2-enylamino)-1H-pyrimidin-6-one is [H]/N=C/c1c(NCC=C)nc(CC2CCCC2)[nH]c1=O.
What is the InChIKey of 2-(cyclopentylmethyl)-5-methanimidoyl-4-(prop-2-enylamino)-1H-pyrimidin-6-one?
The InChIKey is QYFBUMDNKAPDFA-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H20N4O/c1-2-7-16-13-11(9-15)14(19)18-12(17-13)8-10-5-3-4-6-10/h2,9-10,15H,1,3-8H2,(H2,16,17,18,19)/b15-9+.
What are the key properties of 2-(cyclopentylmethyl)-5-methanimidoyl-4-(prop-2-enylamino)-1H-pyrimidin-6-one?
2-(cyclopentylmethyl)-5-methanimidoyl-4-(prop-2-enylamino)-1H-pyrimidin-6-one has a molecular weight of 260.34 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethyl)-5-methanimidoyl-4-(prop-2-enylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 142964109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).