4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2-methylpropanal

C21H21F3N6O5 — CID 143826338

IUPAC4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2-methylpropanal
SMILESCC(C)C=O.CNc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C17H13F3N6O4.C4H8O/c1-21-16-24-12-11(13(27)25-16)23-9(6-22-12)7-26(15(30)17(18,19)20)10-4-2-8(3-5-10)14(28)29;1-4(2)3-5/h2-6H,7H2,1H3,(H,28,29)(H2,21,22,24,25,27);3-4H,1-2H3
InChIKeyRMNOZYPDLFKEDV-UHFFFAOYSA-N
MW494.43 g/mol
LogP2.39
Rot. Bonds6

About 4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2-methylpropanal

4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2-methylpropanal (PubChem CID 143826338) has the molecular formula C21H21F3N6O5 and a molecular weight of 494.43 g/mol. Its IUPAC name is 4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2-methylpropanal.

Molecular Properties

Compound Name4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2-methylpropanal
PubChem CID143826338
Molecular FormulaC21H21F3N6O5
Molecular Weight494.43 g/mol
Exact Mass494.15
IUPAC Name4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2-methylpropanal
SMILESCC(C)C=O.CNc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C17H13F3N6O4.C4H8O/c1-21-16-24-12-11(13(27)25-16)23-9(6-22-12)7-26(15(30)17(18,19)20)10-4-2-8(3-5-10)14(28)29;1-4(2)3-5/h2-6H,7H2,1H3,(H,28,29)(H2,21,22,24,25,27);3-4H,1-2H3
InChIKeyRMNOZYPDLFKEDV-UHFFFAOYSA-N
XLogP2.39
TPSA158.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.43
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Methopterin
CID 135434845
Pteroic Acid
CID 135398749
Leteprinim
CID 135409548
N10-(Trifluoroacetyl)pteroic acid
CID 135405262
4-[[4-Oxo-6-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11496709
Metfol-B
CID 135441780
10-Formylfolic acid
CID 135405023
Homopteroic acid
CID 135454060
phosphono 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate
CID 135509142
5-Amino-2-{4-[(2-amino-4-hydroxy-pteridin-6-ylmethyl)-amino]-benzoylamino}-pentanoic acid
CID 135837087
5-Amino-2-{4-[(2-amino-4-oxo-3,4-dihydro-pteridin-6-ylmethyl)-amino]-benzoylamino}-pentanoic acid
CID 136046101
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-2-fluorobenzoic acid
CID 136504206

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2-methylpropanal?
The IUPAC name of 4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2-methylpropanal (CID 143826338) is 4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2-methylpropanal.
What is the SMILES notation for 4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2-methylpropanal?
The canonical SMILES for 4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2-methylpropanal is CC(C)C=O.CNc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.
What is the InChIKey of 4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2-methylpropanal?
The InChIKey is RMNOZYPDLFKEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N6O4.C4H8O/c1-21-16-24-12-11(13(27)25-16)23-9(6-22-12)7-26(15(30)17(18,19)20)10-4-2-8(3-5-10)14(28)29;1-4(2)3-5/h2-6H,7H2,1H3,(H,28,29)(H2,21,22,24,25,27);3-4H,1-2H3.
What are the key properties of 4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2-methylpropanal?
4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2-methylpropanal has a molecular weight of 494.43 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2-methylpropanal is sourced from PubChem (CID 143826338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).