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

C16H26N4O2 — CID 143871233

IUPAC2-(2-ethylbutyl)-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCOCC2)nc(CC(CC)CC)[nH]c1=O
InChIInChI=1S/C16H26N4O2/c1-3-11(4-2)9-14-19-15(13(10-17)16(21)20-14)18-12-5-7-22-8-6-12/h10-12,17H,3-9H2,1-2H3,(H2,18,19,20,21)/b17-10+
InChIKeyNQJHBMYDZVCQQL-LICLKQGHSA-N
MW306.41 g/mol
LogP2.34
Rot. Bonds7

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

2-(2-ethylbutyl)-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one (PubChem CID 143871233) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-(2-ethylbutyl)-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-ethylbutyl)-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
PubChem CID143871233
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name2-(2-ethylbutyl)-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCOCC2)nc(CC(CC)CC)[nH]c1=O
InChIInChI=1S/C16H26N4O2/c1-3-11(4-2)9-14-19-15(13(10-17)16(21)20-14)18-12-5-7-22-8-6-12/h10-12,17H,3-9H2,1-2H3,(H2,18,19,20,21)/b17-10+
InChIKeyNQJHBMYDZVCQQL-LICLKQGHSA-N
XLogP2.34
TPSA90.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methanimidoyl-4-(oxan-4-ylamino)-2-(3,3,3-trifluoro-2-methylpropyl)-1H-pyrimidin-6-one
CID 143871188
5-methanimidoyl-4-(oxolan-3-ylamino)-2-[2-(trifluoromethyl)butyl]-1H-pyrimidin-6-one
CID 143871203
5-methanimidoyl-4-(oxan-4-ylamino)-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one
CID 143871204
2-[(4,4-difluorocyclohexyl)methyl]-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
CID 143871216
5-methanimidoyl-4-(oxan-4-ylamino)-2-[2-(trifluoromethyl)butyl]-1H-pyrimidin-6-one
CID 143871264
2-[chloro(cyclopropyl)methyl]-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
CID 136416269
2-(cyclopentylmethyl)-5-methanimidoyl-4-[(2-methyloxan-4-yl)amino]-1H-pyrimidin-6-one
CID 136420827
5-methanimidoyl-4-(oxan-4-ylamino)-2-(oxolan-2-ylmethyl)-1H-pyrimidin-6-one
CID 136420835
2-(cyclohexylmethyl)-5-methanimidoyl-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one
CID 136420837
5-methanimidoyl-2-(oxolan-2-ylmethyl)-4-(pentan-3-ylamino)-1H-pyrimidin-6-one
CID 136444169
2-(cyclobutylmethyl)-4-[(2,2-dimethyloxan-4-yl)amino]-5-methanimidoyl-1H-pyrimidin-6-one
CID 136445959
5-methanimidoyl-2-(2-methylbutyl)-4-(oxan-3-ylamino)-1H-pyrimidin-6-one
CID 136445968

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylbutyl)-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-ethylbutyl)-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one (CID 143871233) is 2-(2-ethylbutyl)-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-ethylbutyl)-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-ethylbutyl)-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one is [H]/N=C/c1c(NC2CCOCC2)nc(CC(CC)CC)[nH]c1=O.
What is the InChIKey of 2-(2-ethylbutyl)-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one?
The InChIKey is NQJHBMYDZVCQQL-LICLKQGHSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-3-11(4-2)9-14-19-15(13(10-17)16(21)20-14)18-12-5-7-22-8-6-12/h10-12,17H,3-9H2,1-2H3,(H2,18,19,20,21)/b17-10+.
What are the key properties of 2-(2-ethylbutyl)-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one?
2-(2-ethylbutyl)-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one has a molecular weight of 306.41 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylbutyl)-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 143871233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).