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

C21H25N3O — CID 102557297

IUPAC2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(4-methylpyrimidin-2-yl)phenyl]cyclopropane-1-carboxamide
SMILESCC(C)=CC1C(C(=O)Nc2ccc(-c3nccc(C)n3)cc2)C1(C)C
InChIInChI=1S/C21H25N3O/c1-13(2)12-17-18(21(17,4)5)20(25)24-16-8-6-15(7-9-16)19-22-11-10-14(3)23-19/h6-12,17-18H,1-5H3,(H,24,25)
InChIKeySIWHGUZOEXLWNQ-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.63
Rot. Bonds4

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

2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(4-methylpyrimidin-2-yl)phenyl]cyclopropane-1-carboxamide (PubChem CID 102557297) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(4-methylpyrimidin-2-yl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(4-methylpyrimidin-2-yl)phenyl]cyclopropane-1-carboxamide
PubChem CID102557297
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(4-methylpyrimidin-2-yl)phenyl]cyclopropane-1-carboxamide
SMILESCC(C)=CC1C(C(=O)Nc2ccc(-c3nccc(C)n3)cc2)C1(C)C
InChIInChI=1S/C21H25N3O/c1-13(2)12-17-18(21(17,4)5)20(25)24-16-8-6-15(7-9-16)19-22-11-10-14(3)23-19/h6-12,17-18H,1-5H3,(H,24,25)
InChIKeySIWHGUZOEXLWNQ-UHFFFAOYSA-N
XLogP4.63
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-(2-methylprop-1-enyl)-N-pyridin-4-ylcyclopropane-1-carboxamide
CID 47141132
N-(4-fluorophenyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 47014952
cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]cyclopropane-1-carboxamide
CID 39026508
trans-(1S,3R)-2,2-dimethyl-N-(2-methylimidazo[1,2-a]pyridin-6-yl)-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 95145987
N-tert-butyl-4-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]benzamide
CID 38256775
trans-(1S,3R)-N-[4-(2-amino-2-oxoethyl)phenyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 31859421
N-[4-(4-methylpyrimidin-2-yl)phenyl]piperidine-4-carboxamide;hydrochloride
CID 119327335
N-[4-(2-amino-2-oxoethoxy)phenyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 4920320
cis-(1S,3S)-N-(6-bromo-5-pyrimidin-2-yl-2-pyridinyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 162641020
cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(5-methyl-2-pyridinyl)cyclopropane-1-carboxamide
CID 878868
N-(3-acetamidophenyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 18150617
methyl N-[4-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]phenyl]-N-methylcarbamate
CID 71886670

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(4-methylpyrimidin-2-yl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(4-methylpyrimidin-2-yl)phenyl]cyclopropane-1-carboxamide (CID 102557297) is 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(4-methylpyrimidin-2-yl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(4-methylpyrimidin-2-yl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(4-methylpyrimidin-2-yl)phenyl]cyclopropane-1-carboxamide is CC(C)=CC1C(C(=O)Nc2ccc(-c3nccc(C)n3)cc2)C1(C)C.
What is the InChIKey of 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(4-methylpyrimidin-2-yl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is SIWHGUZOEXLWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-13(2)12-17-18(21(17,4)5)20(25)24-16-8-6-15(7-9-16)19-22-11-10-14(3)23-19/h6-12,17-18H,1-5H3,(H,24,25).
What are the key properties of 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(4-methylpyrimidin-2-yl)phenyl]cyclopropane-1-carboxamide?
2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(4-methylpyrimidin-2-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 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(4-methylpyrimidin-2-yl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 102557297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).