N-[(E)-but-2-en-2-yl]-4-(4,4-dimethylazepan-1-yl)-6-methyl-2-(trifluoromethyl)pyrimidine-5-carboxamide

C19H27F3N4O — CID 176694293

IUPACN-[(E)-but-2-en-2-yl]-4-(4,4-dimethylazepan-1-yl)-6-methyl-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESC/C=C(\C)NC(=O)c1c(C)nc(C(F)(F)F)nc1N1CCCC(C)(C)CC1
InChIInChI=1S/C19H27F3N4O/c1-6-12(2)23-16(27)14-13(3)24-17(19(20,21)22)25-15(14)26-10-7-8-18(4,5)9-11-26/h6H,7-11H2,1-5H3,(H,23,27)/b12-6+
InChIKeyVMCZJNHXLPELES-WUXMJOGZSA-N
MW384.45 g/mol
LogP4.47
Rot. Bonds3

About N-[(E)-but-2-en-2-yl]-4-(4,4-dimethylazepan-1-yl)-6-methyl-2-(trifluoromethyl)pyrimidine-5-carboxamide

N-[(E)-but-2-en-2-yl]-4-(4,4-dimethylazepan-1-yl)-6-methyl-2-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 176694293) has the molecular formula C19H27F3N4O and a molecular weight of 384.45 g/mol. Its IUPAC name is N-[(E)-but-2-en-2-yl]-4-(4,4-dimethylazepan-1-yl)-6-methyl-2-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-but-2-en-2-yl]-4-(4,4-dimethylazepan-1-yl)-6-methyl-2-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID176694293
Molecular FormulaC19H27F3N4O
Molecular Weight384.45 g/mol
Exact Mass384.21
IUPAC NameN-[(E)-but-2-en-2-yl]-4-(4,4-dimethylazepan-1-yl)-6-methyl-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESC/C=C(\C)NC(=O)c1c(C)nc(C(F)(F)F)nc1N1CCCC(C)(C)CC1
InChIInChI=1S/C19H27F3N4O/c1-6-12(2)23-16(27)14-13(3)24-17(19(20,21)22)25-15(14)26-10-7-8-18(4,5)9-11-26/h6H,7-11H2,1-5H3,(H,23,27)/b12-6+
InChIKeyVMCZJNHXLPELES-WUXMJOGZSA-N
XLogP4.47
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-but-2-en-2-yl]-4-(4,4-dimethylazepan-1-yl)-6-methyl-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-[(E)-but-2-en-2-yl]-4-(4,4-dimethylazepan-1-yl)-6-methyl-2-(trifluoromethyl)pyrimidine-5-carboxamide (CID 176694293) is N-[(E)-but-2-en-2-yl]-4-(4,4-dimethylazepan-1-yl)-6-methyl-2-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(E)-but-2-en-2-yl]-4-(4,4-dimethylazepan-1-yl)-6-methyl-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[(E)-but-2-en-2-yl]-4-(4,4-dimethylazepan-1-yl)-6-methyl-2-(trifluoromethyl)pyrimidine-5-carboxamide is C/C=C(\C)NC(=O)c1c(C)nc(C(F)(F)F)nc1N1CCCC(C)(C)CC1.
What is the InChIKey of N-[(E)-but-2-en-2-yl]-4-(4,4-dimethylazepan-1-yl)-6-methyl-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is VMCZJNHXLPELES-WUXMJOGZSA-N. The full InChI is InChI=1S/C19H27F3N4O/c1-6-12(2)23-16(27)14-13(3)24-17(19(20,21)22)25-15(14)26-10-7-8-18(4,5)9-11-26/h6H,7-11H2,1-5H3,(H,23,27)/b12-6+.
What are the key properties of N-[(E)-but-2-en-2-yl]-4-(4,4-dimethylazepan-1-yl)-6-methyl-2-(trifluoromethyl)pyrimidine-5-carboxamide?
N-[(E)-but-2-en-2-yl]-4-(4,4-dimethylazepan-1-yl)-6-methyl-2-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 384.45 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-2-en-2-yl]-4-(4,4-dimethylazepan-1-yl)-6-methyl-2-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 176694293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).