but-1-ene;2-(cyclopent-2-en-1-ylmethyl)-4-[[(Z)-ethylideneamino]methylamino]-5-methanimidoyl-1H-pyrimidin-6-one

C18H27N5O — CID 142964094

IUPACbut-1-ene;2-(cyclopent-2-en-1-ylmethyl)-4-[[(Z)-ethylideneamino]methylamino]-5-methanimidoyl-1H-pyrimidin-6-one
SMILESC=CCC.[H]/N=C/c1c(NC/N=C\C)nc(CC2C=CCC2)[nH]c1=O
InChIInChI=1S/C14H19N5O.C4H8/c1-2-16-9-17-13-11(8-15)14(20)19-12(18-13)7-10-5-3-4-6-10;1-3-4-2/h2-3,5,8,10,15H,4,6-7,9H2,1H3,(H2,17,18,19,20);3H,1,4H2,2H3/b15-8+,16-2-;
InChIKeyLWBSCMPCCQICRE-ZUNNNVNDSA-N
MW329.45 g/mol
LogP3.32
Rot. Bonds7

About but-1-ene;2-(cyclopent-2-en-1-ylmethyl)-4-[[(Z)-ethylideneamino]methylamino]-5-methanimidoyl-1H-pyrimidin-6-one

but-1-ene;2-(cyclopent-2-en-1-ylmethyl)-4-[[(Z)-ethylideneamino]methylamino]-5-methanimidoyl-1H-pyrimidin-6-one (PubChem CID 142964094) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is but-1-ene;2-(cyclopent-2-en-1-ylmethyl)-4-[[(Z)-ethylideneamino]methylamino]-5-methanimidoyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Namebut-1-ene;2-(cyclopent-2-en-1-ylmethyl)-4-[[(Z)-ethylideneamino]methylamino]-5-methanimidoyl-1H-pyrimidin-6-one
PubChem CID142964094
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Namebut-1-ene;2-(cyclopent-2-en-1-ylmethyl)-4-[[(Z)-ethylideneamino]methylamino]-5-methanimidoyl-1H-pyrimidin-6-one
SMILESC=CCC.[H]/N=C/c1c(NC/N=C\C)nc(CC2C=CCC2)[nH]c1=O
InChIInChI=1S/C14H19N5O.C4H8/c1-2-16-9-17-13-11(8-15)14(20)19-12(18-13)7-10-5-3-4-6-10;1-3-4-2/h2-3,5,8,10,15H,4,6-7,9H2,1H3,(H2,17,18,19,20);3H,1,4H2,2H3/b15-8+,16-2-;
InChIKeyLWBSCMPCCQICRE-ZUNNNVNDSA-N
XLogP3.32
TPSA93.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 53.32
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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Launch Full Analysis

Related Compounds

2-(cyclopent-2-en-1-ylmethyl)-5-methanimidoyl-4-(pentan-3-ylamino)-1H-pyrimidin-6-one
CID 136444100
2-(cyclopentylmethyl)-5-methanimidoyl-4-(prop-2-enylamino)-1H-pyrimidin-6-one;ethane;N-methylmethanimine
CID 142964108
2-(cyclopent-2-en-1-ylmethyl)-4-[[(Z)-ethylideneamino]methylamino]-5-methanimidoyl-1H-pyrimidin-6-one
CID 142964095
2-(cyclopentylmethyl)-5-methanimidoyl-4-(prop-2-enylamino)-1H-pyrimidin-6-one
CID 142964109

Frequently Asked Questions

What is the IUPAC name of but-1-ene;2-(cyclopent-2-en-1-ylmethyl)-4-[[(Z)-ethylideneamino]methylamino]-5-methanimidoyl-1H-pyrimidin-6-one?
The IUPAC name of but-1-ene;2-(cyclopent-2-en-1-ylmethyl)-4-[[(Z)-ethylideneamino]methylamino]-5-methanimidoyl-1H-pyrimidin-6-one (CID 142964094) is but-1-ene;2-(cyclopent-2-en-1-ylmethyl)-4-[[(Z)-ethylideneamino]methylamino]-5-methanimidoyl-1H-pyrimidin-6-one.
What is the SMILES notation for but-1-ene;2-(cyclopent-2-en-1-ylmethyl)-4-[[(Z)-ethylideneamino]methylamino]-5-methanimidoyl-1H-pyrimidin-6-one?
The canonical SMILES for but-1-ene;2-(cyclopent-2-en-1-ylmethyl)-4-[[(Z)-ethylideneamino]methylamino]-5-methanimidoyl-1H-pyrimidin-6-one is C=CCC.[H]/N=C/c1c(NC/N=C\C)nc(CC2C=CCC2)[nH]c1=O.
What is the InChIKey of but-1-ene;2-(cyclopent-2-en-1-ylmethyl)-4-[[(Z)-ethylideneamino]methylamino]-5-methanimidoyl-1H-pyrimidin-6-one?
The InChIKey is LWBSCMPCCQICRE-ZUNNNVNDSA-N. The full InChI is InChI=1S/C14H19N5O.C4H8/c1-2-16-9-17-13-11(8-15)14(20)19-12(18-13)7-10-5-3-4-6-10;1-3-4-2/h2-3,5,8,10,15H,4,6-7,9H2,1H3,(H2,17,18,19,20);3H,1,4H2,2H3/b15-8+,16-2-;.
What are the key properties of but-1-ene;2-(cyclopent-2-en-1-ylmethyl)-4-[[(Z)-ethylideneamino]methylamino]-5-methanimidoyl-1H-pyrimidin-6-one?
but-1-ene;2-(cyclopent-2-en-1-ylmethyl)-4-[[(Z)-ethylideneamino]methylamino]-5-methanimidoyl-1H-pyrimidin-6-one has a molecular weight of 329.45 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;2-(cyclopent-2-en-1-ylmethyl)-4-[[(Z)-ethylideneamino]methylamino]-5-methanimidoyl-1H-pyrimidin-6-one is sourced from PubChem (CID 142964094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).