N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-2-(methylamino)-6-oxo-1H-pyrimidine-4-carboxamide

C17H18F4N4O3 — CID 137302129

IUPACN-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-2-(methylamino)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCNc1nc(C(=O)NC(c2ccc(OC(F)(F)F)c(F)c2)C(C)C)cc(=O)[nH]1
InChIInChI=1S/C17H18F4N4O3/c1-8(2)14(9-4-5-12(10(18)6-9)28-17(19,20)21)25-15(27)11-7-13(26)24-16(22-3)23-11/h4-8,14H,1-3H3,(H,25,27)(H2,22,23,24,26)
InChIKeyUGLPBGSZOZKFRC-UHFFFAOYSA-N
MW402.35 g/mol
LogP2.98
Rot. Bonds6

About N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-2-(methylamino)-6-oxo-1H-pyrimidine-4-carboxamide

N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-2-(methylamino)-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 137302129) has the molecular formula C17H18F4N4O3 and a molecular weight of 402.35 g/mol. Its IUPAC name is N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-2-(methylamino)-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-2-(methylamino)-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID137302129
Molecular FormulaC17H18F4N4O3
Molecular Weight402.35 g/mol
Exact Mass402.13
IUPAC NameN-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-2-(methylamino)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCNc1nc(C(=O)NC(c2ccc(OC(F)(F)F)c(F)c2)C(C)C)cc(=O)[nH]1
InChIInChI=1S/C17H18F4N4O3/c1-8(2)14(9-4-5-12(10(18)6-9)28-17(19,20)21)25-15(27)11-7-13(26)24-16(22-3)23-11/h4-8,14H,1-3H3,(H,25,27)(H2,22,23,24,26)
InChIKeyUGLPBGSZOZKFRC-UHFFFAOYSA-N
XLogP2.98
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-2-(methylamino)-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-2-(methylamino)-6-oxo-1H-pyrimidine-4-carboxamide (CID 137302129) is N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-2-(methylamino)-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-2-(methylamino)-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-2-(methylamino)-6-oxo-1H-pyrimidine-4-carboxamide is CNc1nc(C(=O)NC(c2ccc(OC(F)(F)F)c(F)c2)C(C)C)cc(=O)[nH]1.
What is the InChIKey of N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-2-(methylamino)-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is UGLPBGSZOZKFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F4N4O3/c1-8(2)14(9-4-5-12(10(18)6-9)28-17(19,20)21)25-15(27)11-7-13(26)24-16(22-3)23-11/h4-8,14H,1-3H3,(H,25,27)(H2,22,23,24,26).
What are the key properties of N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-2-(methylamino)-6-oxo-1H-pyrimidine-4-carboxamide?
N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-2-(methylamino)-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 402.35 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-2-(methylamino)-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 137302129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).