2-[[5-formyl-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carbonyl]-methylamino]acetic acid

C20H21F3N4O4 — CID 175275004

IUPAC2-[[5-formyl-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carbonyl]-methylamino]acetic acid
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c(C=O)c(C(=O)N(C)CC(=O)O)n1
InChIInChI=1S/C20H21F3N4O4/c1-10-13(6-5-7-15(10)20(21,22)23)11(2)24-18-14(9-28)17(25-12(3)26-18)19(31)27(4)8-16(29)30/h5-7,9,11H,8H2,1-4H3,(H,29,30)(H,24,25,26)/t11-/m1/s1
InChIKeyKUTAGUDNGTXDGS-LLVKDONJSA-N
MW438.41 g/mol
LogP3.25
Rot. Bonds7

About 2-[[5-formyl-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carbonyl]-methylamino]acetic acid

2-[[5-formyl-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carbonyl]-methylamino]acetic acid (PubChem CID 175275004) has the molecular formula C20H21F3N4O4 and a molecular weight of 438.41 g/mol. Its IUPAC name is 2-[[5-formyl-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carbonyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-formyl-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carbonyl]-methylamino]acetic acid
PubChem CID175275004
Molecular FormulaC20H21F3N4O4
Molecular Weight438.41 g/mol
Exact Mass438.15
IUPAC Name2-[[5-formyl-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carbonyl]-methylamino]acetic acid
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c(C=O)c(C(=O)N(C)CC(=O)O)n1
InChIInChI=1S/C20H21F3N4O4/c1-10-13(6-5-7-15(10)20(21,22)23)11(2)24-18-14(9-28)17(25-12(3)26-18)19(31)27(4)8-16(29)30/h5-7,9,11H,8H2,1-4H3,(H,29,30)(H,24,25,26)/t11-/m1/s1
InChIKeyKUTAGUDNGTXDGS-LLVKDONJSA-N
XLogP3.25
TPSA112.49 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 ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carbonyl]-methylamino]acetic acid
CID 175275113
5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carboxylic acid
CID 175274968
methyl 2-[5-(1,3-dioxol-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetate
CID 163365514
2-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]spiro[7,9-dihydro-[1,4]dioxepino[2,3-g]quinazoline-8,1'-cyclobutane]-4-amine
CID 167153966
6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine
CID 167166014
N-[(2S)-4-methyl-2-[[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]amino]pentyl]acetamide
CID 170400820
2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide
CID 138750721
2-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]propan-2-ol
CID 175261730
6-bromo-7-cyclopropyloxy-2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
CID 163365665
6-(3-hydroxycyclobutyl)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 138750575
6-cyclobutyl-7-dimethylphosphoryl-2-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 175261822
2-methyl-6-(1-methylcyclopropyl)-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-5,8-dihydropyrido[4,3-d]pyrimidin-7-one
CID 163365620

Frequently Asked Questions

What is the IUPAC name of 2-[[5-formyl-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carbonyl]-methylamino]acetic acid?
The IUPAC name of 2-[[5-formyl-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carbonyl]-methylamino]acetic acid (CID 175275004) is 2-[[5-formyl-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carbonyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[5-formyl-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carbonyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[5-formyl-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carbonyl]-methylamino]acetic acid is Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c(C=O)c(C(=O)N(C)CC(=O)O)n1.
What is the InChIKey of 2-[[5-formyl-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carbonyl]-methylamino]acetic acid?
The InChIKey is KUTAGUDNGTXDGS-LLVKDONJSA-N. The full InChI is InChI=1S/C20H21F3N4O4/c1-10-13(6-5-7-15(10)20(21,22)23)11(2)24-18-14(9-28)17(25-12(3)26-18)19(31)27(4)8-16(29)30/h5-7,9,11H,8H2,1-4H3,(H,29,30)(H,24,25,26)/t11-/m1/s1.
What are the key properties of 2-[[5-formyl-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carbonyl]-methylamino]acetic acid?
2-[[5-formyl-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carbonyl]-methylamino]acetic acid has a molecular weight of 438.41 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-formyl-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidine-4-carbonyl]-methylamino]acetic acid is sourced from PubChem (CID 175275004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).