2-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid

C16H14F3N3O5 — CID 119197209

IUPAC2-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESCn1c(=O)[nH]cc(C(=O)N(CC(=O)O)Cc2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C16H14F3N3O5/c1-21-13(25)11(6-20-15(21)27)14(26)22(8-12(23)24)7-9-2-4-10(5-3-9)16(17,18)19/h2-6H,7-8H2,1H3,(H,20,27)(H,23,24)
InChIKeyUPKFXRPNOISVBW-UHFFFAOYSA-N
MW385.30 g/mol
LogP0.82
Rot. Bonds5

About 2-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid

2-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid (PubChem CID 119197209) has the molecular formula C16H14F3N3O5 and a molecular weight of 385.30 g/mol. Its IUPAC name is 2-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
PubChem CID119197209
Molecular FormulaC16H14F3N3O5
Molecular Weight385.30 g/mol
Exact Mass385.09
IUPAC Name2-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESCn1c(=O)[nH]cc(C(=O)N(CC(=O)O)Cc2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C16H14F3N3O5/c1-21-13(25)11(6-20-15(21)27)14(26)22(8-12(23)24)7-9-2-4-10(5-3-9)16(17,18)19/h2-6H,7-8H2,1H3,(H,20,27)(H,23,24)
InChIKeyUPKFXRPNOISVBW-UHFFFAOYSA-N
XLogP0.82
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid (CID 119197209) is 2-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid is Cn1c(=O)[nH]cc(C(=O)N(CC(=O)O)Cc2ccc(C(F)(F)F)cc2)c1=O.
What is the InChIKey of 2-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The InChIKey is UPKFXRPNOISVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O5/c1-21-13(25)11(6-20-15(21)27)14(26)22(8-12(23)24)7-9-2-4-10(5-3-9)16(17,18)19/h2-6H,7-8H2,1H3,(H,20,27)(H,23,24).
What are the key properties of 2-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
2-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid has a molecular weight of 385.30 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 119197209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).