N-[5-butyl-6-(imidazol-1-ylmethyl)-4H-pyrimidin-3-yl]-N'-methylcyclohepta-1,4,6-triene-1-carboximidamide;ethane;2-fluoroethanimine;prop-1-ene

C30H50FN7 — CID 142996605

IUPACN-[5-butyl-6-(imidazol-1-ylmethyl)-4H-pyrimidin-3-yl]-N'-methylcyclohepta-1,4,6-triene-1-carboximidamide;ethane;2-fluoroethanimine;prop-1-ene
SMILESC=CC.CC.CC.CCCCC1=C(Cn2ccnc2)N=CN(N/C(=N/C)C2=CCC=CC=C2)C1.[H]/N=C/CF
InChIInChI=1S/C21H28N6.C3H6.C2H4FN.2C2H6/c1-3-4-9-19-14-27(17-24-20(19)15-26-13-12-23-16-26)25-21(22-2)18-10-7-5-6-8-11-18;1-3-2;3-1-2-4;2*1-2/h5-7,10-13,16-17H,3-4,8-9,14-15H2,1-2H3,(H,22,25);3H,1H2,2H3;2,4H,1H2;2*1-2H3/b;;4-2+;;
InChIKeyKKTWKZUZPCWYBI-LANHAGNVSA-N
MW527.78 g/mol
LogP7.50
Rot. Bonds8

About N-[5-butyl-6-(imidazol-1-ylmethyl)-4H-pyrimidin-3-yl]-N'-methylcyclohepta-1,4,6-triene-1-carboximidamide;ethane;2-fluoroethanimine;prop-1-ene

N-[5-butyl-6-(imidazol-1-ylmethyl)-4H-pyrimidin-3-yl]-N'-methylcyclohepta-1,4,6-triene-1-carboximidamide;ethane;2-fluoroethanimine;prop-1-ene (PubChem CID 142996605) has the molecular formula C30H50FN7 and a molecular weight of 527.78 g/mol. Its IUPAC name is N-[5-butyl-6-(imidazol-1-ylmethyl)-4H-pyrimidin-3-yl]-N'-methylcyclohepta-1,4,6-triene-1-carboximidamide;ethane;2-fluoroethanimine;prop-1-ene.

Molecular Properties

Compound NameN-[5-butyl-6-(imidazol-1-ylmethyl)-4H-pyrimidin-3-yl]-N'-methylcyclohepta-1,4,6-triene-1-carboximidamide;ethane;2-fluoroethanimine;prop-1-ene
PubChem CID142996605
Molecular FormulaC30H50FN7
Molecular Weight527.78 g/mol
Exact Mass527.41
IUPAC NameN-[5-butyl-6-(imidazol-1-ylmethyl)-4H-pyrimidin-3-yl]-N'-methylcyclohepta-1,4,6-triene-1-carboximidamide;ethane;2-fluoroethanimine;prop-1-ene
SMILESC=CC.CC.CC.CCCCC1=C(Cn2ccnc2)N=CN(N/C(=N/C)C2=CCC=CC=C2)C1.[H]/N=C/CF
InChIInChI=1S/C21H28N6.C3H6.C2H4FN.2C2H6/c1-3-4-9-19-14-27(17-24-20(19)15-26-13-12-23-16-26)25-21(22-2)18-10-7-5-6-8-11-18;1-3-2;3-1-2-4;2*1-2/h5-7,10-13,16-17H,3-4,8-9,14-15H2,1-2H3,(H,22,25);3H,1H2,2H3;2,4H,1H2;2*1-2H3/b;;4-2+;;
InChIKeyKKTWKZUZPCWYBI-LANHAGNVSA-N
XLogP7.50
TPSA81.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.78
LogP ≤ 57.50
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-butyl-6-(imidazol-1-ylmethyl)-4H-pyrimidin-3-yl]-N'-methylcyclohepta-1,4,6-triene-1-carboximidamide;ethane;2-fluoroethanimine;prop-1-ene?
The IUPAC name of N-[5-butyl-6-(imidazol-1-ylmethyl)-4H-pyrimidin-3-yl]-N'-methylcyclohepta-1,4,6-triene-1-carboximidamide;ethane;2-fluoroethanimine;prop-1-ene (CID 142996605) is N-[5-butyl-6-(imidazol-1-ylmethyl)-4H-pyrimidin-3-yl]-N'-methylcyclohepta-1,4,6-triene-1-carboximidamide;ethane;2-fluoroethanimine;prop-1-ene.
What is the SMILES notation for N-[5-butyl-6-(imidazol-1-ylmethyl)-4H-pyrimidin-3-yl]-N'-methylcyclohepta-1,4,6-triene-1-carboximidamide;ethane;2-fluoroethanimine;prop-1-ene?
The canonical SMILES for N-[5-butyl-6-(imidazol-1-ylmethyl)-4H-pyrimidin-3-yl]-N'-methylcyclohepta-1,4,6-triene-1-carboximidamide;ethane;2-fluoroethanimine;prop-1-ene is C=CC.CC.CC.CCCCC1=C(Cn2ccnc2)N=CN(N/C(=N/C)C2=CCC=CC=C2)C1.[H]/N=C/CF.
What is the InChIKey of N-[5-butyl-6-(imidazol-1-ylmethyl)-4H-pyrimidin-3-yl]-N'-methylcyclohepta-1,4,6-triene-1-carboximidamide;ethane;2-fluoroethanimine;prop-1-ene?
The InChIKey is KKTWKZUZPCWYBI-LANHAGNVSA-N. The full InChI is InChI=1S/C21H28N6.C3H6.C2H4FN.2C2H6/c1-3-4-9-19-14-27(17-24-20(19)15-26-13-12-23-16-26)25-21(22-2)18-10-7-5-6-8-11-18;1-3-2;3-1-2-4;2*1-2/h5-7,10-13,16-17H,3-4,8-9,14-15H2,1-2H3,(H,22,25);3H,1H2,2H3;2,4H,1H2;2*1-2H3/b;;4-2+;;.
What are the key properties of N-[5-butyl-6-(imidazol-1-ylmethyl)-4H-pyrimidin-3-yl]-N'-methylcyclohepta-1,4,6-triene-1-carboximidamide;ethane;2-fluoroethanimine;prop-1-ene?
N-[5-butyl-6-(imidazol-1-ylmethyl)-4H-pyrimidin-3-yl]-N'-methylcyclohepta-1,4,6-triene-1-carboximidamide;ethane;2-fluoroethanimine;prop-1-ene has a molecular weight of 527.78 g/mol, XLogP of 7.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-butyl-6-(imidazol-1-ylmethyl)-4H-pyrimidin-3-yl]-N'-methylcyclohepta-1,4,6-triene-1-carboximidamide;ethane;2-fluoroethanimine;prop-1-ene is sourced from PubChem (CID 142996605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).