3-ethanimidoyl-5-(2-fluoroethyl)-6-(imidazol-1-ylmethyl)pyrimidin-4-imine

C12H15FN6 — CID 142996669

IUPAC3-ethanimidoyl-5-(2-fluoroethyl)-6-(imidazol-1-ylmethyl)pyrimidin-4-imine
SMILES[H]/N=c1/c(CCF)c(Cn2ccnc2)ncn1/C(C)=N/[H]
InChIInChI=1S/C12H15FN6/c1-9(14)19-8-17-11(6-18-5-4-16-7-18)10(2-3-13)12(19)15/h4-5,7-8,14-15H,2-3,6H2,1H3/b14-9+,15-12-
InChIKeyAQGUJRLQDOERQC-QRHUXVGTSA-N
MW262.29 g/mol
LogP0.96
Rot. Bonds4

About 3-ethanimidoyl-5-(2-fluoroethyl)-6-(imidazol-1-ylmethyl)pyrimidin-4-imine

3-ethanimidoyl-5-(2-fluoroethyl)-6-(imidazol-1-ylmethyl)pyrimidin-4-imine (PubChem CID 142996669) has the molecular formula C12H15FN6 and a molecular weight of 262.29 g/mol. Its IUPAC name is 3-ethanimidoyl-5-(2-fluoroethyl)-6-(imidazol-1-ylmethyl)pyrimidin-4-imine.

Molecular Properties

Compound Name3-ethanimidoyl-5-(2-fluoroethyl)-6-(imidazol-1-ylmethyl)pyrimidin-4-imine
PubChem CID142996669
Molecular FormulaC12H15FN6
Molecular Weight262.29 g/mol
Exact Mass262.13
IUPAC Name3-ethanimidoyl-5-(2-fluoroethyl)-6-(imidazol-1-ylmethyl)pyrimidin-4-imine
SMILES[H]/N=c1/c(CCF)c(Cn2ccnc2)ncn1/C(C)=N/[H]
InChIInChI=1S/C12H15FN6/c1-9(14)19-8-17-11(6-18-5-4-16-7-18)10(2-3-13)12(19)15/h4-5,7-8,14-15H,2-3,6H2,1H3/b14-9+,15-12-
InChIKeyAQGUJRLQDOERQC-QRHUXVGTSA-N
XLogP0.96
TPSA83.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(1-Methyl-1h-imidazol-2-yl)-1,2,3,6-tetrahydropyridine dihydrochloride
CID 145867266
1-(6-Fluoro-2,4-dimethylcyclohexa-1,3-dien-1-yl)imidazole
CID 56976663
N-ethyl-2-[2-[(2Z,4E)-5-fluoropenta-2,4-dienimidoyl]imidazol-1-yl]-N-methyl-N'-prop-1-en-2-ylethanimidamide
CID 142827325
5-ethyl-6-[[2-(3-fluoro-4,5-dihydro-3H-azepin-2-yl)imidazol-1-yl]methyl]-3-(2-methylpropanimidoyl)pyrimidin-4-imine
CID 142996608
1-[1-[(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl]imidazol-2-yl]-N,N-dimethylmethanamine
CID 143030218
1-[1-[(3E,5Z)-4-fluoro-5-methylhepta-1,3,5-trien-2-yl]imidazol-2-yl]-N,N-dimethylmethanamine
CID 143030220
[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-3,6-dihydro-2H-pyridin-4-yl]methanamine
CID 172584569
2-(6,6-Difluorocyclohexen-1-yl)-1-methylimidazole
CID 59005672
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4,5-dimethyl-3,6-dihydro-2H-pyridine
CID 121586987
5-fluoro-1-[(1-methylimidazol-2-yl)methyl]-3,6-dihydro-2H-pyridine
CID 126787608
2-(1-ethylimidazol-2-yl)-7-fluoro-4H-azepine
CID 142149372
(Z)-[2,2,2-trifluoro-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]ethylidene]hydrazine
CID 142996742

Frequently Asked Questions

What is the IUPAC name of 3-ethanimidoyl-5-(2-fluoroethyl)-6-(imidazol-1-ylmethyl)pyrimidin-4-imine?
The IUPAC name of 3-ethanimidoyl-5-(2-fluoroethyl)-6-(imidazol-1-ylmethyl)pyrimidin-4-imine (CID 142996669) is 3-ethanimidoyl-5-(2-fluoroethyl)-6-(imidazol-1-ylmethyl)pyrimidin-4-imine.
What is the SMILES notation for 3-ethanimidoyl-5-(2-fluoroethyl)-6-(imidazol-1-ylmethyl)pyrimidin-4-imine?
The canonical SMILES for 3-ethanimidoyl-5-(2-fluoroethyl)-6-(imidazol-1-ylmethyl)pyrimidin-4-imine is [H]/N=c1/c(CCF)c(Cn2ccnc2)ncn1/C(C)=N/[H].
What is the InChIKey of 3-ethanimidoyl-5-(2-fluoroethyl)-6-(imidazol-1-ylmethyl)pyrimidin-4-imine?
The InChIKey is AQGUJRLQDOERQC-QRHUXVGTSA-N. The full InChI is InChI=1S/C12H15FN6/c1-9(14)19-8-17-11(6-18-5-4-16-7-18)10(2-3-13)12(19)15/h4-5,7-8,14-15H,2-3,6H2,1H3/b14-9+,15-12-.
What are the key properties of 3-ethanimidoyl-5-(2-fluoroethyl)-6-(imidazol-1-ylmethyl)pyrimidin-4-imine?
3-ethanimidoyl-5-(2-fluoroethyl)-6-(imidazol-1-ylmethyl)pyrimidin-4-imine has a molecular weight of 262.29 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethanimidoyl-5-(2-fluoroethyl)-6-(imidazol-1-ylmethyl)pyrimidin-4-imine is sourced from PubChem (CID 142996669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).