2-[[4-[(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid

C18H21F3N4O4 — CID 136591126

IUPAC2-[[4-[(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCOc1cc(CN(CC(=O)O)CC(F)(F)F)ccc1Cc1c(C)nc(N)[nH]c1=O
InChIInChI=1S/C18H21F3N4O4/c1-10-13(16(28)24-17(22)23-10)6-12-4-3-11(5-14(12)29-2)7-25(8-15(26)27)9-18(19,20)21/h3-5H,6-9H2,1-2H3,(H,26,27)(H3,22,23,24,28)
InChIKeyJEESAJNETATIFL-UHFFFAOYSA-N
MW414.38 g/mol
LogP1.71
Rot. Bonds8

About 2-[[4-[(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[4-[(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 136591126) has the molecular formula C18H21F3N4O4 and a molecular weight of 414.38 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID136591126
Molecular FormulaC18H21F3N4O4
Molecular Weight414.38 g/mol
Exact Mass414.15
IUPAC Name2-[[4-[(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCOc1cc(CN(CC(=O)O)CC(F)(F)F)ccc1Cc1c(C)nc(N)[nH]c1=O
InChIInChI=1S/C18H21F3N4O4/c1-10-13(16(28)24-17(22)23-10)6-12-4-3-11(5-14(12)29-2)7-25(8-15(26)27)9-18(19,20)21/h3-5H,6-9H2,1-2H3,(H,26,27)(H3,22,23,24,28)
InChIKeyJEESAJNETATIFL-UHFFFAOYSA-N
XLogP1.71
TPSA121.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 72548788
2-[[4-[[2-amino-4-[hexan-3-yl(hydroxy)amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2-difluoroethyl)amino]acetic acid
CID 137353388
2-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl-(carboxymethyl)amino]acetic acid
CID 170741751
2-[[2-methoxy-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]-3-oxobutanoic acid
CID 154464916
2-amino-5-benzyl-4-methyl-1H-pyrimidin-6-one
CID 135469356
2-[[4-(hydroxymethyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 113365882
2-[(4-hydroxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266500
2-[[4-(aminomethyl)-3-methoxyphenyl]methyl-(2-amino-2-oxoethyl)amino]acetamide
CID 106785478
2-[(3-propan-2-yloxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79264180
2-[carboxymethyl-[(3-chloro-4-methoxyphenyl)methyl]amino]acetic acid
CID 65065887
2-[(3,4-dimethoxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 107485867
5-amino-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 165390938

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[4-[(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 136591126) is 2-[[4-[(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[4-[(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[4-[(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid is COc1cc(CN(CC(=O)O)CC(F)(F)F)ccc1Cc1c(C)nc(N)[nH]c1=O.
What is the InChIKey of 2-[[4-[(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is JEESAJNETATIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O4/c1-10-13(16(28)24-17(22)23-10)6-12-4-3-11(5-14(12)29-2)7-25(8-15(26)27)9-18(19,20)21/h3-5H,6-9H2,1-2H3,(H,26,27)(H3,22,23,24,28).
What are the key properties of 2-[[4-[(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[4-[(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 414.38 g/mol, XLogP of 1.71, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 136591126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).