N-[1-[3-methoxy-4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide

C21H18F3N3O4 — CID 140765750

IUPACN-[1-[3-methoxy-4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
SMILESCOc1cc(C(C)NC(=O)c2cc(=O)[nH]c(-c3ccccc3)n2)ccc1OC(F)(F)F
InChIInChI=1S/C21H18F3N3O4/c1-12(14-8-9-16(17(10-14)30-2)31-21(22,23)24)25-20(29)15-11-18(28)27-19(26-15)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,25,29)(H,26,27,28)
InChIKeySINQZMRTTNQNOB-UHFFFAOYSA-N
MW433.39 g/mol
LogP3.84
Rot. Bonds6

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

N-[1-[3-methoxy-4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide (PubChem CID 140765750) has the molecular formula C21H18F3N3O4 and a molecular weight of 433.39 g/mol. Its IUPAC name is N-[1-[3-methoxy-4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[3-methoxy-4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
PubChem CID140765750
Molecular FormulaC21H18F3N3O4
Molecular Weight433.39 g/mol
Exact Mass433.12
IUPAC NameN-[1-[3-methoxy-4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
SMILESCOc1cc(C(C)NC(=O)c2cc(=O)[nH]c(-c3ccccc3)n2)ccc1OC(F)(F)F
InChIInChI=1S/C21H18F3N3O4/c1-12(14-8-9-16(17(10-14)30-2)31-21(22,23)24)25-20(29)15-11-18(28)27-19(26-15)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,25,29)(H,26,27,28)
InChIKeySINQZMRTTNQNOB-UHFFFAOYSA-N
XLogP3.84
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]-5,6-dihydroxy-pyrimidine-4-carboxamide
CID 135446277
{2-(4-Methoxy-phenyl)-6-oxo-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,6-dihydro-pyrimidin-5-yl}-carbamic acid benzyl ester
CID 10370563
N-benzyl-5-(3,4-dimethoxyphenyl)-2-methyl-2H-1,2,6-thiadiazine-3-carboxamide 1,1-dioxide
CID 16017113
5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide
CID 155490979
5-(3,4-dimethoxyphenyl)-2-methyl-N-(1-phenylethyl)-2H-1,2,6-thiadiazine-3-carboxamide 1,1-dioxide
CID 16017114
5-(3,4-dimethoxyphenyl)-N-(4-methoxybenzyl)-2-methyl-2H-1,2,6-thiadiazine-3-carboxamide 1,1-dioxide
CID 16017116
5-(3,4-dimethoxyphenyl)-N-(4-fluorobenzyl)-2-methyl-2H-1,2,6-thiadiazine-3-carboxamide 1,1-dioxide
CID 22515237
(2R)-2-[[amino-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 90285635
N-(3,4-dimethoxyphenethyl)-2-(4-(4-fluorophenyl)-6-oxopyrimidin-1(6H)-yl)acetamide
CID 25884635
N-(benzo[d][1,3]dioxol-5-ylmethyl)-2-(4-(4-fluorophenyl)-6-oxopyrimidin-1(6H)-yl)acetamide
CID 25884636
2-[2-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]-N-(3-methoxybenzyl)acetamide
CID 49807268
N-(3,4-dimethoxybenzyl)-2-[2-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]acetamide
CID 49807269

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-methoxy-4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[1-[3-methoxy-4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide (CID 140765750) is N-[1-[3-methoxy-4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[1-[3-methoxy-4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[1-[3-methoxy-4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide is COc1cc(C(C)NC(=O)c2cc(=O)[nH]c(-c3ccccc3)n2)ccc1OC(F)(F)F.
What is the InChIKey of N-[1-[3-methoxy-4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide?
The InChIKey is SINQZMRTTNQNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O4/c1-12(14-8-9-16(17(10-14)30-2)31-21(22,23)24)25-20(29)15-11-18(28)27-19(26-15)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,25,29)(H,26,27,28).
What are the key properties of N-[1-[3-methoxy-4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide?
N-[1-[3-methoxy-4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide has a molecular weight of 433.39 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-methoxy-4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 140765750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).