6-oxo-2-pyrimidin-2-yl-N-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethyl]-1H-pyrimidine-4-carboxamide

C21H18F3N5O2 — CID 136983137

IUPAC6-oxo-2-pyrimidin-2-yl-N-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethyl]-1H-pyrimidine-4-carboxamide
SMILESCC(NC(=O)c1cc(=O)[nH]c(-c2ncccn2)n1)c1ccc(C2(C(F)(F)F)CC2)cc1
InChIInChI=1S/C21H18F3N5O2/c1-12(13-3-5-14(6-4-13)20(7-8-20)21(22,23)24)27-19(31)15-11-16(30)29-18(28-15)17-25-9-2-10-26-17/h2-6,9-12H,7-8H2,1H3,(H,27,31)(H,28,29,30)
InChIKeyLXRZHPMWIUKGDR-UHFFFAOYSA-N
MW429.40 g/mol
LogP3.31
Rot. Bonds5

About 6-oxo-2-pyrimidin-2-yl-N-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethyl]-1H-pyrimidine-4-carboxamide

6-oxo-2-pyrimidin-2-yl-N-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethyl]-1H-pyrimidine-4-carboxamide (PubChem CID 136983137) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is 6-oxo-2-pyrimidin-2-yl-N-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethyl]-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-oxo-2-pyrimidin-2-yl-N-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethyl]-1H-pyrimidine-4-carboxamide
PubChem CID136983137
Molecular FormulaC21H18F3N5O2
Molecular Weight429.40 g/mol
Exact Mass429.14
IUPAC Name6-oxo-2-pyrimidin-2-yl-N-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethyl]-1H-pyrimidine-4-carboxamide
SMILESCC(NC(=O)c1cc(=O)[nH]c(-c2ncccn2)n1)c1ccc(C2(C(F)(F)F)CC2)cc1
InChIInChI=1S/C21H18F3N5O2/c1-12(13-3-5-14(6-4-13)20(7-8-20)21(22,23)24)27-19(31)15-11-16(30)29-18(28-15)17-25-9-2-10-26-17/h2-6,9-12H,7-8H2,1H3,(H,27,31)(H,28,29,30)
InChIKeyLXRZHPMWIUKGDR-UHFFFAOYSA-N
XLogP3.31
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-pyrimidin-2-yl-N-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethyl]-1H-pyrimidine-4-carboxamide?
The IUPAC name of 6-oxo-2-pyrimidin-2-yl-N-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethyl]-1H-pyrimidine-4-carboxamide (CID 136983137) is 6-oxo-2-pyrimidin-2-yl-N-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethyl]-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 6-oxo-2-pyrimidin-2-yl-N-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethyl]-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 6-oxo-2-pyrimidin-2-yl-N-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethyl]-1H-pyrimidine-4-carboxamide is CC(NC(=O)c1cc(=O)[nH]c(-c2ncccn2)n1)c1ccc(C2(C(F)(F)F)CC2)cc1.
What is the InChIKey of 6-oxo-2-pyrimidin-2-yl-N-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethyl]-1H-pyrimidine-4-carboxamide?
The InChIKey is LXRZHPMWIUKGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c1-12(13-3-5-14(6-4-13)20(7-8-20)21(22,23)24)27-19(31)15-11-16(30)29-18(28-15)17-25-9-2-10-26-17/h2-6,9-12H,7-8H2,1H3,(H,27,31)(H,28,29,30).
What are the key properties of 6-oxo-2-pyrimidin-2-yl-N-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethyl]-1H-pyrimidine-4-carboxamide?
6-oxo-2-pyrimidin-2-yl-N-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethyl]-1H-pyrimidine-4-carboxamide has a molecular weight of 429.40 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-pyrimidin-2-yl-N-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethyl]-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136983137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).