5-ethyl-6-[[2-(3-fluoro-4,5-dihydro-3H-azepin-2-yl)imidazol-1-yl]methyl]-3-(2-methylpropanimidoyl)pyrimidin-4-imine

C20H26FN7 — CID 142996608

IUPAC5-ethyl-6-[[2-(3-fluoro-4,5-dihydro-3H-azepin-2-yl)imidazol-1-yl]methyl]-3-(2-methylpropanimidoyl)pyrimidin-4-imine
SMILES[H]/N=C(\C(C)C)n1cnc(Cn2ccnc2C2=NC=CCCC2F)c(CC)/c1=N\[H]
InChIInChI=1S/C20H26FN7/c1-4-14-16(26-12-28(19(14)23)18(22)13(2)3)11-27-10-9-25-20(27)17-15(21)7-5-6-8-24-17/h6,8-10,12-13,15,22-23H,4-5,7,11H2,1-3H3/b22-18+,23-19+
InChIKeyRNTOBBYPJRXUFG-DPIBHUQISA-N
MW383.48 g/mol
LogP3.09
Rot. Bonds5

About 5-ethyl-6-[[2-(3-fluoro-4,5-dihydro-3H-azepin-2-yl)imidazol-1-yl]methyl]-3-(2-methylpropanimidoyl)pyrimidin-4-imine

5-ethyl-6-[[2-(3-fluoro-4,5-dihydro-3H-azepin-2-yl)imidazol-1-yl]methyl]-3-(2-methylpropanimidoyl)pyrimidin-4-imine (PubChem CID 142996608) has the molecular formula C20H26FN7 and a molecular weight of 383.48 g/mol. Its IUPAC name is 5-ethyl-6-[[2-(3-fluoro-4,5-dihydro-3H-azepin-2-yl)imidazol-1-yl]methyl]-3-(2-methylpropanimidoyl)pyrimidin-4-imine.

Molecular Properties

Compound Name5-ethyl-6-[[2-(3-fluoro-4,5-dihydro-3H-azepin-2-yl)imidazol-1-yl]methyl]-3-(2-methylpropanimidoyl)pyrimidin-4-imine
PubChem CID142996608
Molecular FormulaC20H26FN7
Molecular Weight383.48 g/mol
Exact Mass383.22
IUPAC Name5-ethyl-6-[[2-(3-fluoro-4,5-dihydro-3H-azepin-2-yl)imidazol-1-yl]methyl]-3-(2-methylpropanimidoyl)pyrimidin-4-imine
SMILES[H]/N=C(\C(C)C)n1cnc(Cn2ccnc2C2=NC=CCCC2F)c(CC)/c1=N\[H]
InChIInChI=1S/C20H26FN7/c1-4-14-16(26-12-28(19(14)23)18(22)13(2)3)11-27-10-9-25-20(27)17-15(21)7-5-6-8-24-17/h6,8-10,12-13,15,22-23H,4-5,7,11H2,1-3H3/b22-18+,23-19+
InChIKeyRNTOBBYPJRXUFG-DPIBHUQISA-N
XLogP3.09
TPSA95.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

7-[[2-(6-Fluoro-3,4-dihydropyridin-2-yl)imidazol-1-yl]methyl]-8-propyl-2,3-dihydroimidazo[1,2-c]pyrimidine-3-carbonitrile
CID 70339066
N-ethyl-2-[2-[(2Z,4E)-5-fluoropenta-2,4-dienimidoyl]imidazol-1-yl]-N-methyl-N'-prop-1-en-2-ylethanimidamide
CID 142827325
N'-[7-[[2-[(4,7-difluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-1-yl]methyl]-6-ethyl-4,5-dihydro-1,3-diazepin-3-yl]ethanimidamide
CID 142996740
ethane;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;(Z)-[2,2,2-trifluoro-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]ethylidene]hydrazine
CID 142996741
4-[1-[2-(Fluoromethyl)imidazol-1-yl]ethyl]cyclohex-2-en-1-amine
CID 174262975
2-(Cyclohexen-1-yl)-1-methylimidazole
CID 44195338
2-(6,6-Difluorocyclohexen-1-yl)-1-methylimidazole
CID 59005672
1-[2-(Cyclohexen-1-yl)ethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine
CID 111208704
1-[2-(Cyclohexen-1-yl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine
CID 111209296
[6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide
CID 142996617
1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine
CID 142996621
3-Ethanimidoyl-5-(2-fluoroethyl)-6-(imidazol-1-ylmethyl)pyrimidin-4-imine
CID 142996669

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-[[2-(3-fluoro-4,5-dihydro-3H-azepin-2-yl)imidazol-1-yl]methyl]-3-(2-methylpropanimidoyl)pyrimidin-4-imine?
The IUPAC name of 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) is 5-ethyl-6-[[2-(3-fluoro-4,5-dihydro-3H-azepin-2-yl)imidazol-1-yl]methyl]-3-(2-methylpropanimidoyl)pyrimidin-4-imine.
What is the SMILES notation for 5-ethyl-6-[[2-(3-fluoro-4,5-dihydro-3H-azepin-2-yl)imidazol-1-yl]methyl]-3-(2-methylpropanimidoyl)pyrimidin-4-imine?
The canonical SMILES for 5-ethyl-6-[[2-(3-fluoro-4,5-dihydro-3H-azepin-2-yl)imidazol-1-yl]methyl]-3-(2-methylpropanimidoyl)pyrimidin-4-imine is [H]/N=C(\C(C)C)n1cnc(Cn2ccnc2C2=NC=CCCC2F)c(CC)/c1=N\[H].
What is the InChIKey of 5-ethyl-6-[[2-(3-fluoro-4,5-dihydro-3H-azepin-2-yl)imidazol-1-yl]methyl]-3-(2-methylpropanimidoyl)pyrimidin-4-imine?
The InChIKey is RNTOBBYPJRXUFG-DPIBHUQISA-N. The full InChI is InChI=1S/C20H26FN7/c1-4-14-16(26-12-28(19(14)23)18(22)13(2)3)11-27-10-9-25-20(27)17-15(21)7-5-6-8-24-17/h6,8-10,12-13,15,22-23H,4-5,7,11H2,1-3H3/b22-18+,23-19+.
What are the key properties of 5-ethyl-6-[[2-(3-fluoro-4,5-dihydro-3H-azepin-2-yl)imidazol-1-yl]methyl]-3-(2-methylpropanimidoyl)pyrimidin-4-imine?
5-ethyl-6-[[2-(3-fluoro-4,5-dihydro-3H-azepin-2-yl)imidazol-1-yl]methyl]-3-(2-methylpropanimidoyl)pyrimidin-4-imine has a molecular weight of 383.48 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-[[2-(3-fluoro-4,5-dihydro-3H-azepin-2-yl)imidazol-1-yl]methyl]-3-(2-methylpropanimidoyl)pyrimidin-4-imine is sourced from PubChem (CID 142996608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).