cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]cyclopropane-1-carboxamide

About cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]cyclopropane-1-carboxamide

cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]cyclopropane-1-carboxamide (PubChem CID 39026508) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name	cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]cyclopropane-1-carboxamide
PubChem CID	39026508
Molecular Formula	C21H25N3O
Molecular Weight	335.45 g/mol
Exact Mass	335.20
IUPAC Name	cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]cyclopropane-1-carboxamide
SMILES	CC(C)=C[C@H]1[C@H](C(=O)Nc2cccc(-c3ccnc(C)n3)c2)C1(C)C
InChI	InChI=1S/C21H25N3O/c1-13(2)11-17-19(21(17,4)5)20(25)24-16-8-6-7-15(12-16)18-9-10-22-14(3)23-18/h6-12,17,19H,1-5H3,(H,24,25)/t17-,19+/m0/s1
InChIKey	PVMHWBYPJBYGBG-PKOBYXMFSA-N
XLogP	4.63
TPSA	54.88 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	4
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	335.45
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]cyclopropane-1-carboxamide?

The IUPAC name of cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]cyclopropane-1-carboxamide (CID 39026508) is cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]cyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]cyclopropane-1-carboxamide?

The canonical SMILES for cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]cyclopropane-1-carboxamide is CC(C)=C[C@H]1[C@H](C(=O)Nc2cccc(-c3ccnc(C)n3)c2)C1(C)C.

What is the InChIKey of cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]cyclopropane-1-carboxamide?

The InChIKey is PVMHWBYPJBYGBG-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H25N3O/c1-13(2)11-17-19(21(17,4)5)20(25)24-16-8-6-7-15(12-16)18-9-10-22-14(3)23-18/h6-12,17,19H,1-5H3,(H,24,25)/t17-,19+/m0/s1.

What are the key properties of cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]cyclopropane-1-carboxamide?

cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 335.45 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 39026508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).