2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide

C20H21F3N4O4 — CID 137045761

IUPAC2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCOC[C@@H](NC(=O)c1cc(=O)[nH]c(N2CC3CC3C2)n1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H21F3N4O4/c1-30-10-16(11-2-4-14(5-3-11)31-20(21,22)23)24-18(29)15-7-17(28)26-19(25-15)27-8-12-6-13(12)9-27/h2-5,7,12-13,16H,6,8-10H2,1H3,(H,24,29)(H,25,26,28)/t12?,13?,16-/m1/s1
InChIKeyPQJYKINKNQBCDE-SEEARECTSA-N
MW438.41 g/mol
LogP2.24
Rot. Bonds7

About 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide

2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 137045761) has the molecular formula C20H21F3N4O4 and a molecular weight of 438.41 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID137045761
Molecular FormulaC20H21F3N4O4
Molecular Weight438.41 g/mol
Exact Mass438.15
IUPAC Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCOC[C@@H](NC(=O)c1cc(=O)[nH]c(N2CC3CC3C2)n1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H21F3N4O4/c1-30-10-16(11-2-4-14(5-3-11)31-20(21,22)23)24-18(29)15-7-17(28)26-19(25-15)27-8-12-6-13(12)9-27/h2-5,7,12-13,16H,6,8-10H2,1H3,(H,24,29)(H,25,26,28)/t12?,13?,16-/m1/s1
InChIKeyPQJYKINKNQBCDE-SEEARECTSA-N
XLogP2.24
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide with MolForge

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Related Compounds

2-methoxy-N-[2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137045845
2-[cyclopropyl(methyl)amino]-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137045789
N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyrrolidin-1-yl-1H-pyrimidine-4-carboxamide
CID 137045712
N-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137160704
2-cyclopropyl-6-oxo-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]propyl]-1H-pyrimidine-4-carboxamide
CID 137126133
2-(3-methoxyazetidin-1-yl)-6-[(4-methoxyphenyl)methoxy]-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidine-4-carboxamide
CID 122505582
6-oxo-2-phenyl-N-[1-[4-(trifluoromethoxy)phenyl]propyl]-1H-pyrimidine-4-carboxamide
CID 146540778
N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(1-methylcyclopentyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 137029079
N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(1-methylcyclopentyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 137045717
N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyridin-4-yl-1H-pyrimidine-4-carboxamide
CID 137045842
N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(furan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 137045826
2-benzyl-N-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137160703

Frequently Asked Questions

What is the IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide (CID 137045761) is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide is COC[C@@H](NC(=O)c1cc(=O)[nH]c(N2CC3CC3C2)n1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is PQJYKINKNQBCDE-SEEARECTSA-N. The full InChI is InChI=1S/C20H21F3N4O4/c1-30-10-16(11-2-4-14(5-3-11)31-20(21,22)23)24-18(29)15-7-17(28)26-19(25-15)27-8-12-6-13(12)9-27/h2-5,7,12-13,16H,6,8-10H2,1H3,(H,24,29)(H,25,26,28)/t12?,13?,16-/m1/s1.
What are the key properties of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide?
2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 438.41 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 137045761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).