trans-(1S,3R)-N-(4,6-dimethylpyrimidin-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide

C16H23N3O — CID 929124

IUPACtrans-(1S,3R)-N-(4,6-dimethylpyrimidin-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
SMILESCC(C)=C[C@@H]1[C@H](C(=O)Nc2nc(C)cc(C)n2)C1(C)C
InChIInChI=1S/C16H23N3O/c1-9(2)7-12-13(16(12,5)6)14(20)19-15-17-10(3)8-11(4)18-15/h7-8,12-13H,1-6H3,(H,17,18,19,20)/t12-,13-/m1/s1
InChIKeyNELGTHOYYHGRPZ-CHWSQXEVSA-N
MW273.38 g/mol
LogP3.27
Rot. Bonds3

About trans-(1S,3R)-N-(4,6-dimethylpyrimidin-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide

trans-(1S,3R)-N-(4,6-dimethylpyrimidin-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide (PubChem CID 929124) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is trans-(1S,3R)-N-(4,6-dimethylpyrimidin-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-N-(4,6-dimethylpyrimidin-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
PubChem CID929124
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Nametrans-(1S,3R)-N-(4,6-dimethylpyrimidin-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
SMILESCC(C)=C[C@@H]1[C@H](C(=O)Nc2nc(C)cc(C)n2)C1(C)C
InChIInChI=1S/C16H23N3O/c1-9(2)7-12-13(16(12,5)6)14(20)19-15-17-10(3)8-11(4)18-15/h7-8,12-13H,1-6H3,(H,17,18,19,20)/t12-,13-/m1/s1
InChIKeyNELGTHOYYHGRPZ-CHWSQXEVSA-N
XLogP3.27
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-N-(4,6-dimethylpyrimidin-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-N-(4,6-dimethylpyrimidin-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide (CID 929124) is trans-(1S,3R)-N-(4,6-dimethylpyrimidin-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-N-(4,6-dimethylpyrimidin-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-N-(4,6-dimethylpyrimidin-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide is CC(C)=C[C@@H]1[C@H](C(=O)Nc2nc(C)cc(C)n2)C1(C)C.
What is the InChIKey of trans-(1S,3R)-N-(4,6-dimethylpyrimidin-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The InChIKey is NELGTHOYYHGRPZ-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H23N3O/c1-9(2)7-12-13(16(12,5)6)14(20)19-15-17-10(3)8-11(4)18-15/h7-8,12-13H,1-6H3,(H,17,18,19,20)/t12-,13-/m1/s1.
What are the key properties of trans-(1S,3R)-N-(4,6-dimethylpyrimidin-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
trans-(1S,3R)-N-(4,6-dimethylpyrimidin-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide has a molecular weight of 273.38 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-N-(4,6-dimethylpyrimidin-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 929124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).