2-(cyclopentylmethyl)-5-methanimidoyl-4-(prop-2-enylamino)-1H-pyrimidin-6-one;ethane;N-methylmethanimine

C18H31N5O — CID 142964108

IUPAC2-(cyclopentylmethyl)-5-methanimidoyl-4-(prop-2-enylamino)-1H-pyrimidin-6-one;ethane;N-methylmethanimine
SMILESC=NC.CC.[H]/N=C/c1c(NCC=C)nc(CC2CCCC2)[nH]c1=O
InChIInChI=1S/C14H20N4O.C2H5N.C2H6/c1-2-7-16-13-11(9-15)14(19)18-12(17-13)8-10-5-3-4-6-10;1-3-2;1-2/h2,9-10,15H,1,3-8H2,(H2,16,17,18,19);1H2,2H3;1-2H3/b15-9+;;
InChIKeyKVISYHHBWCDEEQ-CBNWXSEKSA-N
MW333.48 g/mol
LogP3.44
Rot. Bonds6

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

2-(cyclopentylmethyl)-5-methanimidoyl-4-(prop-2-enylamino)-1H-pyrimidin-6-one;ethane;N-methylmethanimine (PubChem CID 142964108) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is 2-(cyclopentylmethyl)-5-methanimidoyl-4-(prop-2-enylamino)-1H-pyrimidin-6-one;ethane;N-methylmethanimine.

Molecular Properties

Compound Name2-(cyclopentylmethyl)-5-methanimidoyl-4-(prop-2-enylamino)-1H-pyrimidin-6-one;ethane;N-methylmethanimine
PubChem CID142964108
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name2-(cyclopentylmethyl)-5-methanimidoyl-4-(prop-2-enylamino)-1H-pyrimidin-6-one;ethane;N-methylmethanimine
SMILESC=NC.CC.[H]/N=C/c1c(NCC=C)nc(CC2CCCC2)[nH]c1=O
InChIInChI=1S/C14H20N4O.C2H5N.C2H6/c1-2-7-16-13-11(9-15)14(19)18-12(17-13)8-10-5-3-4-6-10;1-3-2;1-2/h2,9-10,15H,1,3-8H2,(H2,16,17,18,19);1H2,2H3;1-2H3/b15-9+;;
InChIKeyKVISYHHBWCDEEQ-CBNWXSEKSA-N
XLogP3.44
TPSA93.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclohexylmethyl)-5-methanimidoyl-4-(pentan-3-ylamino)-1H-pyrimidin-6-one
CID 136423043
2-(cyclohexylmethyl)-4-(cyclopentylamino)-5-methanimidoyl-1H-pyrimidin-6-one
CID 136423083
2-(cyclopent-2-en-1-ylmethyl)-5-methanimidoyl-4-(pentan-3-ylamino)-1H-pyrimidin-6-one
CID 136444100
4-(cyclopentylamino)-5-methanimidoyl-2-(2-methylbutyl)-1H-pyrimidin-6-one
CID 136444167
but-1-ene;2-(cyclopent-2-en-1-ylmethyl)-4-[[(Z)-ethylideneamino]methylamino]-5-methanimidoyl-1H-pyrimidin-6-one
CID 142964094
3-(Cyclohexylmethyl)-5-methanimidoyl-2-methyl-6-(propylamino)pyrimidin-4-one
CID 155014706
4-[(1-ethylcyclopentyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136723580
2-ethyl-4-[(2-methylcyclopentyl)methylamino]-1H-pyrimidin-6-one
CID 136867424
4-(3-cyclopentylpropylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136883390
4-(2-cyclopentylethylamino)-2-methyl-1H-pyrimidin-6-one
CID 136956180
4-(cyclopentylmethylamino)-2-ethyl-1H-pyrimidin-6-one
CID 136973913
4-(cyclopentylmethylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136973917

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylmethyl)-5-methanimidoyl-4-(prop-2-enylamino)-1H-pyrimidin-6-one;ethane;N-methylmethanimine?
The IUPAC name of 2-(cyclopentylmethyl)-5-methanimidoyl-4-(prop-2-enylamino)-1H-pyrimidin-6-one;ethane;N-methylmethanimine (CID 142964108) is 2-(cyclopentylmethyl)-5-methanimidoyl-4-(prop-2-enylamino)-1H-pyrimidin-6-one;ethane;N-methylmethanimine.
What is the SMILES notation for 2-(cyclopentylmethyl)-5-methanimidoyl-4-(prop-2-enylamino)-1H-pyrimidin-6-one;ethane;N-methylmethanimine?
The canonical SMILES for 2-(cyclopentylmethyl)-5-methanimidoyl-4-(prop-2-enylamino)-1H-pyrimidin-6-one;ethane;N-methylmethanimine is C=NC.CC.[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;ethane;N-methylmethanimine?
The InChIKey is KVISYHHBWCDEEQ-CBNWXSEKSA-N. The full InChI is InChI=1S/C14H20N4O.C2H5N.C2H6/c1-2-7-16-13-11(9-15)14(19)18-12(17-13)8-10-5-3-4-6-10;1-3-2;1-2/h2,9-10,15H,1,3-8H2,(H2,16,17,18,19);1H2,2H3;1-2H3/b15-9+;;.
What are the key properties of 2-(cyclopentylmethyl)-5-methanimidoyl-4-(prop-2-enylamino)-1H-pyrimidin-6-one;ethane;N-methylmethanimine?
2-(cyclopentylmethyl)-5-methanimidoyl-4-(prop-2-enylamino)-1H-pyrimidin-6-one;ethane;N-methylmethanimine has a molecular weight of 333.48 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethyl)-5-methanimidoyl-4-(prop-2-enylamino)-1H-pyrimidin-6-one;ethane;N-methylmethanimine is sourced from PubChem (CID 142964108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).