(2Z)-2-[6-[[2-(2-fluoropropanimidoyl)imidazol-1-yl]methyl]-5-propyl-4H-pyrimidin-3-yl]-2-(methylhydrazinylidene)ethanol;prop-1-ene

C20H32FN7O — CID 142996719

IUPAC(2Z)-2-[6-[[2-(2-fluoropropanimidoyl)imidazol-1-yl]methyl]-5-propyl-4H-pyrimidin-3-yl]-2-(methylhydrazinylidene)ethanol;prop-1-ene
SMILESC=CC.[H]/N=C(/c1nccn1CC1=C(CCC)CN(/C(CO)=N\NC)C=N1)C(C)F
InChIInChI=1S/C17H26FN7O.C3H6/c1-4-5-13-8-25(15(10-26)23-20-3)11-22-14(13)9-24-7-6-21-17(24)16(19)12(2)18;1-3-2/h6-7,11-12,19-20,26H,4-5,8-10H2,1-3H3;3H,1H2,2H3/b19-16+,23-15-;
InChIKeyFNYJRPPAUNXDSY-BBEXMZNSSA-N
MW405.52 g/mol
LogP2.72
Rot. Bonds8

About (2Z)-2-[6-[[2-(2-fluoropropanimidoyl)imidazol-1-yl]methyl]-5-propyl-4H-pyrimidin-3-yl]-2-(methylhydrazinylidene)ethanol;prop-1-ene

(2Z)-2-[6-[[2-(2-fluoropropanimidoyl)imidazol-1-yl]methyl]-5-propyl-4H-pyrimidin-3-yl]-2-(methylhydrazinylidene)ethanol;prop-1-ene (PubChem CID 142996719) has the molecular formula C20H32FN7O and a molecular weight of 405.52 g/mol. Its IUPAC name is (2Z)-2-[6-[[2-(2-fluoropropanimidoyl)imidazol-1-yl]methyl]-5-propyl-4H-pyrimidin-3-yl]-2-(methylhydrazinylidene)ethanol;prop-1-ene.

Molecular Properties

Compound Name(2Z)-2-[6-[[2-(2-fluoropropanimidoyl)imidazol-1-yl]methyl]-5-propyl-4H-pyrimidin-3-yl]-2-(methylhydrazinylidene)ethanol;prop-1-ene
PubChem CID142996719
Molecular FormulaC20H32FN7O
Molecular Weight405.52 g/mol
Exact Mass405.27
IUPAC Name(2Z)-2-[6-[[2-(2-fluoropropanimidoyl)imidazol-1-yl]methyl]-5-propyl-4H-pyrimidin-3-yl]-2-(methylhydrazinylidene)ethanol;prop-1-ene
SMILESC=CC.[H]/N=C(/c1nccn1CC1=C(CCC)CN(/C(CO)=N\NC)C=N1)C(C)F
InChIInChI=1S/C17H26FN7O.C3H6/c1-4-5-13-8-25(15(10-26)23-20-3)11-22-14(13)9-24-7-6-21-17(24)16(19)12(2)18;1-3-2/h6-7,11-12,19-20,26H,4-5,8-10H2,1-3H3;3H,1H2,2H3/b19-16+,23-15-;
InChIKeyFNYJRPPAUNXDSY-BBEXMZNSSA-N
XLogP2.72
TPSA101.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.72
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[7-[[2-(2-Fluoro-2,3-dihydropyridin-6-yl)imidazol-1-yl]methyl]-3-methyl-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]propan-1-ol
CID 142996642
(2Z)-2-[6-[[2-(2-fluoropropanimidoyl)imidazol-1-yl]methyl]-5-propyl-4H-pyrimidin-3-yl]-2-(methylhydrazinylidene)ethanol
CID 142996720
2-fluoro-N-[(Z)-pent-1-en-4-ynyl]ethanimine;2-methoxy-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]ethanimidamide
CID 142996698
ethane;2-fluoro-N-methylethanimine;N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methoxypentanimidamide;prop-1-ene
CID 142996707
1-fluoro-N-[(Z)-prop-1-enyl]propan-2-imine;2-hydroxy-2-methyl-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]propanimidamide
CID 142996727
2-hydroxy-2-methyl-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]propanimidamide
CID 142996729

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[6-[[2-(2-fluoropropanimidoyl)imidazol-1-yl]methyl]-5-propyl-4H-pyrimidin-3-yl]-2-(methylhydrazinylidene)ethanol;prop-1-ene?
The IUPAC name of (2Z)-2-[6-[[2-(2-fluoropropanimidoyl)imidazol-1-yl]methyl]-5-propyl-4H-pyrimidin-3-yl]-2-(methylhydrazinylidene)ethanol;prop-1-ene (CID 142996719) is (2Z)-2-[6-[[2-(2-fluoropropanimidoyl)imidazol-1-yl]methyl]-5-propyl-4H-pyrimidin-3-yl]-2-(methylhydrazinylidene)ethanol;prop-1-ene.
What is the SMILES notation for (2Z)-2-[6-[[2-(2-fluoropropanimidoyl)imidazol-1-yl]methyl]-5-propyl-4H-pyrimidin-3-yl]-2-(methylhydrazinylidene)ethanol;prop-1-ene?
The canonical SMILES for (2Z)-2-[6-[[2-(2-fluoropropanimidoyl)imidazol-1-yl]methyl]-5-propyl-4H-pyrimidin-3-yl]-2-(methylhydrazinylidene)ethanol;prop-1-ene is C=CC.[H]/N=C(/c1nccn1CC1=C(CCC)CN(/C(CO)=N\NC)C=N1)C(C)F.
What is the InChIKey of (2Z)-2-[6-[[2-(2-fluoropropanimidoyl)imidazol-1-yl]methyl]-5-propyl-4H-pyrimidin-3-yl]-2-(methylhydrazinylidene)ethanol;prop-1-ene?
The InChIKey is FNYJRPPAUNXDSY-BBEXMZNSSA-N. The full InChI is InChI=1S/C17H26FN7O.C3H6/c1-4-5-13-8-25(15(10-26)23-20-3)11-22-14(13)9-24-7-6-21-17(24)16(19)12(2)18;1-3-2/h6-7,11-12,19-20,26H,4-5,8-10H2,1-3H3;3H,1H2,2H3/b19-16+,23-15-;.
What are the key properties of (2Z)-2-[6-[[2-(2-fluoropropanimidoyl)imidazol-1-yl]methyl]-5-propyl-4H-pyrimidin-3-yl]-2-(methylhydrazinylidene)ethanol;prop-1-ene?
(2Z)-2-[6-[[2-(2-fluoropropanimidoyl)imidazol-1-yl]methyl]-5-propyl-4H-pyrimidin-3-yl]-2-(methylhydrazinylidene)ethanol;prop-1-ene has a molecular weight of 405.52 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[6-[[2-(2-fluoropropanimidoyl)imidazol-1-yl]methyl]-5-propyl-4H-pyrimidin-3-yl]-2-(methylhydrazinylidene)ethanol;prop-1-ene is sourced from PubChem (CID 142996719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).