2-(cyclopropanecarbonylamino)-N-[[3-fluoro-4-(2-fluorobut-3-enoxy)phenyl]methyl]-6-methylpyrimidine-4-carboxamide

C21H22F2N4O3 — CID 163887175

IUPAC2-(cyclopropanecarbonylamino)-N-[[3-fluoro-4-(2-fluorobut-3-enoxy)phenyl]methyl]-6-methylpyrimidine-4-carboxamide
SMILESC=CC(F)COc1ccc(CNC(=O)c2cc(C)nc(NC(=O)C3CC3)n2)cc1F
InChIInChI=1S/C21H22F2N4O3/c1-3-15(22)11-30-18-7-4-13(9-16(18)23)10-24-20(29)17-8-12(2)25-21(26-17)27-19(28)14-5-6-14/h3-4,7-9,14-15H,1,5-6,10-11H2,2H3,(H,24,29)(H,25,26,27,28)
InChIKeyPYJSCGFFIGRMOH-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.11
Rot. Bonds9

About 2-(cyclopropanecarbonylamino)-N-[[3-fluoro-4-(2-fluorobut-3-enoxy)phenyl]methyl]-6-methylpyrimidine-4-carboxamide

2-(cyclopropanecarbonylamino)-N-[[3-fluoro-4-(2-fluorobut-3-enoxy)phenyl]methyl]-6-methylpyrimidine-4-carboxamide (PubChem CID 163887175) has the molecular formula C21H22F2N4O3 and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-(cyclopropanecarbonylamino)-N-[[3-fluoro-4-(2-fluorobut-3-enoxy)phenyl]methyl]-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(cyclopropanecarbonylamino)-N-[[3-fluoro-4-(2-fluorobut-3-enoxy)phenyl]methyl]-6-methylpyrimidine-4-carboxamide
PubChem CID163887175
Molecular FormulaC21H22F2N4O3
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Name2-(cyclopropanecarbonylamino)-N-[[3-fluoro-4-(2-fluorobut-3-enoxy)phenyl]methyl]-6-methylpyrimidine-4-carboxamide
SMILESC=CC(F)COc1ccc(CNC(=O)c2cc(C)nc(NC(=O)C3CC3)n2)cc1F
InChIInChI=1S/C21H22F2N4O3/c1-3-15(22)11-30-18-7-4-13(9-16(18)23)10-24-20(29)17-8-12(2)25-21(26-17)27-19(28)14-5-6-14/h3-4,7-9,14-15H,1,5-6,10-11H2,2H3,(H,24,29)(H,25,26,27,28)
InChIKeyPYJSCGFFIGRMOH-UHFFFAOYSA-N
XLogP3.11
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(cyclopropanecarbonylamino)-N-[[3-fluoro-4-(2-fluorobut-3-enoxy)phenyl]methyl]-6-methylpyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(cyclopropanecarbonylamino)-N-[[4-(2,2-difluoroethoxy)-3-fluorophenyl]methyl]-6-methylpyrimidine-4-carboxamide
CID 87427282
2-(cyclopropanecarbonylamino)-6-methyl-N-[[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]methyl]pyrimidine-4-carboxamide
CID 67508666
2-(cyclopropanecarbonylamino)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-4-carboxamide
CID 67510781
N-[1-[3-chloro-4-(2,2-difluoroethoxy)phenyl]ethyl]-2-(cyclopropanecarbonylamino)-6-methylpyrimidine-4-carboxamide
CID 87426869
2-(cyclopropanecarbonylamino)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carboxamide
CID 67509993
2-(cyclopropanecarbonylamino)-6-methylpyrimidine-4-carboxylic acid
CID 67508732
2-(cyclopropanecarbonylamino)-6-methyl-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidine-4-carboxamide
CID 67510555
2-(cyclopropylamino)-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-4-carboxamide
CID 109319676
N-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 82133842
2-[(4-fluorophenyl)methylamino]-6-methyl-N-prop-2-enylpyrimidine-4-carboxamide
CID 109320251
2-(cyclopropanecarbonylamino)-N-[2-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]pyrimidine-4-carboxamide
CID 137368052
N-benzyl-2-(cyclopropylamino)-6-methylpyrimidine-4-carboxamide
CID 109319665

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropanecarbonylamino)-N-[[3-fluoro-4-(2-fluorobut-3-enoxy)phenyl]methyl]-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-(cyclopropanecarbonylamino)-N-[[3-fluoro-4-(2-fluorobut-3-enoxy)phenyl]methyl]-6-methylpyrimidine-4-carboxamide (CID 163887175) is 2-(cyclopropanecarbonylamino)-N-[[3-fluoro-4-(2-fluorobut-3-enoxy)phenyl]methyl]-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(cyclopropanecarbonylamino)-N-[[3-fluoro-4-(2-fluorobut-3-enoxy)phenyl]methyl]-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(cyclopropanecarbonylamino)-N-[[3-fluoro-4-(2-fluorobut-3-enoxy)phenyl]methyl]-6-methylpyrimidine-4-carboxamide is C=CC(F)COc1ccc(CNC(=O)c2cc(C)nc(NC(=O)C3CC3)n2)cc1F.
What is the InChIKey of 2-(cyclopropanecarbonylamino)-N-[[3-fluoro-4-(2-fluorobut-3-enoxy)phenyl]methyl]-6-methylpyrimidine-4-carboxamide?
The InChIKey is PYJSCGFFIGRMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O3/c1-3-15(22)11-30-18-7-4-13(9-16(18)23)10-24-20(29)17-8-12(2)25-21(26-17)27-19(28)14-5-6-14/h3-4,7-9,14-15H,1,5-6,10-11H2,2H3,(H,24,29)(H,25,26,27,28).
What are the key properties of 2-(cyclopropanecarbonylamino)-N-[[3-fluoro-4-(2-fluorobut-3-enoxy)phenyl]methyl]-6-methylpyrimidine-4-carboxamide?
2-(cyclopropanecarbonylamino)-N-[[3-fluoro-4-(2-fluorobut-3-enoxy)phenyl]methyl]-6-methylpyrimidine-4-carboxamide has a molecular weight of 416.43 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropanecarbonylamino)-N-[[3-fluoro-4-(2-fluorobut-3-enoxy)phenyl]methyl]-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 163887175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).