3-methanimidoyl-6-[(2-pent-4-enimidoylimidazol-1-yl)methyl]-5-propylpyrimidin-4-imine

C17H23N7 — CID 142996640

IUPAC3-methanimidoyl-6-[(2-pent-4-enimidoylimidazol-1-yl)methyl]-5-propylpyrimidin-4-imine
SMILES[H]/N=c1/c(CCC)c(Cn2ccnc2/C(CCC=C)=N/[H])ncn1/C=N/[H]
InChIInChI=1S/C17H23N7/c1-3-5-7-14(19)17-21-8-9-23(17)10-15-13(6-4-2)16(20)24(11-18)12-22-15/h3,8-9,11-12,18-20H,1,4-7,10H2,2H3/b18-11+,19-14+,20-16-
InChIKeyZTKGCECHRFSNMK-BBBPSXCGSA-N
MW325.42 g/mol
LogP2.35
Rot. Bonds9

About 3-methanimidoyl-6-[(2-pent-4-enimidoylimidazol-1-yl)methyl]-5-propylpyrimidin-4-imine

3-methanimidoyl-6-[(2-pent-4-enimidoylimidazol-1-yl)methyl]-5-propylpyrimidin-4-imine (PubChem CID 142996640) has the molecular formula C17H23N7 and a molecular weight of 325.42 g/mol. Its IUPAC name is 3-methanimidoyl-6-[(2-pent-4-enimidoylimidazol-1-yl)methyl]-5-propylpyrimidin-4-imine.

Molecular Properties

Compound Name3-methanimidoyl-6-[(2-pent-4-enimidoylimidazol-1-yl)methyl]-5-propylpyrimidin-4-imine
PubChem CID142996640
Molecular FormulaC17H23N7
Molecular Weight325.42 g/mol
Exact Mass325.20
IUPAC Name3-methanimidoyl-6-[(2-pent-4-enimidoylimidazol-1-yl)methyl]-5-propylpyrimidin-4-imine
SMILES[H]/N=c1/c(CCC)c(Cn2ccnc2/C(CCC=C)=N/[H])ncn1/C=N/[H]
InChIInChI=1S/C17H23N7/c1-3-5-7-14(19)17-21-8-9-23(17)10-15-13(6-4-2)16(20)24(11-18)12-22-15/h3,8-9,11-12,18-20H,1,4-7,10H2,2H3/b18-11+,19-14+,20-16-
InChIKeyZTKGCECHRFSNMK-BBBPSXCGSA-N
XLogP2.35
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(imidazol-1-ylmethyl)-2-methyl-1H-pyrrolo[2,3-h]quinoline
CID 136244612
4-(1-Methyl-1h-imidazol-2-yl)-1,2,3,6-tetrahydropyridine dihydrochloride
CID 145867266
(2S)-N-(2-imidazol-1-ylethyl)-N,6-dimethylhept-5-en-2-amine
CID 164642173
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
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
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
2-(Cyclohexen-1-yl)-1-methylimidazole
CID 44195338
{(1-Methylimidazol-2-yl)methylene}-2-aminoethylpyridine
CID 129818007
1,3-Ditert-butyl-2-(phenylmethyl)imidazol-1-ium;yttrium
CID 134838136
5-(1-methylimidazol-2-yl)-2H-benzimidazole
CID 134947084

Frequently Asked Questions

What is the IUPAC name of 3-methanimidoyl-6-[(2-pent-4-enimidoylimidazol-1-yl)methyl]-5-propylpyrimidin-4-imine?
The IUPAC name of 3-methanimidoyl-6-[(2-pent-4-enimidoylimidazol-1-yl)methyl]-5-propylpyrimidin-4-imine (CID 142996640) is 3-methanimidoyl-6-[(2-pent-4-enimidoylimidazol-1-yl)methyl]-5-propylpyrimidin-4-imine.
What is the SMILES notation for 3-methanimidoyl-6-[(2-pent-4-enimidoylimidazol-1-yl)methyl]-5-propylpyrimidin-4-imine?
The canonical SMILES for 3-methanimidoyl-6-[(2-pent-4-enimidoylimidazol-1-yl)methyl]-5-propylpyrimidin-4-imine is [H]/N=c1/c(CCC)c(Cn2ccnc2/C(CCC=C)=N/[H])ncn1/C=N/[H].
What is the InChIKey of 3-methanimidoyl-6-[(2-pent-4-enimidoylimidazol-1-yl)methyl]-5-propylpyrimidin-4-imine?
The InChIKey is ZTKGCECHRFSNMK-BBBPSXCGSA-N. The full InChI is InChI=1S/C17H23N7/c1-3-5-7-14(19)17-21-8-9-23(17)10-15-13(6-4-2)16(20)24(11-18)12-22-15/h3,8-9,11-12,18-20H,1,4-7,10H2,2H3/b18-11+,19-14+,20-16-.
What are the key properties of 3-methanimidoyl-6-[(2-pent-4-enimidoylimidazol-1-yl)methyl]-5-propylpyrimidin-4-imine?
3-methanimidoyl-6-[(2-pent-4-enimidoylimidazol-1-yl)methyl]-5-propylpyrimidin-4-imine has a molecular weight of 325.42 g/mol, XLogP of 2.35, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methanimidoyl-6-[(2-pent-4-enimidoylimidazol-1-yl)methyl]-5-propylpyrimidin-4-imine is sourced from PubChem (CID 142996640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).