2-methyl-4-[(1S)-1-[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid

C25H23N5O6 — CID 71123375

IUPAC2-methyl-4-[(1S)-1-[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
SMILESCc1cc([C@H](C)NC(=O)c2cc(NC(=O)Cc3ccc4c(c3)NC(=O)CO4)ncn2)ccc1C(=O)O
InChIInChI=1S/C25H23N5O6/c1-13-7-16(4-5-17(13)25(34)35)14(2)28-24(33)19-10-21(27-12-26-19)30-22(31)9-15-3-6-20-18(8-15)29-23(32)11-36-20/h3-8,10,12,14H,9,11H2,1-2H3,(H,28,33)(H,29,32)(H,34,35)(H,26,27,30,31)/t14-/m0/s1
InChIKeyJPSFRBZAALRHCF-AWEZNQCLSA-N
MW489.49 g/mol
LogP2.49
Rot. Bonds7

About 2-methyl-4-[(1S)-1-[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid

2-methyl-4-[(1S)-1-[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 71123375) has the molecular formula C25H23N5O6 and a molecular weight of 489.49 g/mol. Its IUPAC name is 2-methyl-4-[(1S)-1-[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[(1S)-1-[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID71123375
Molecular FormulaC25H23N5O6
Molecular Weight489.49 g/mol
Exact Mass489.16
IUPAC Name2-methyl-4-[(1S)-1-[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
SMILESCc1cc([C@H](C)NC(=O)c2cc(NC(=O)Cc3ccc4c(c3)NC(=O)CO4)ncn2)ccc1C(=O)O
InChIInChI=1S/C25H23N5O6/c1-13-7-16(4-5-17(13)25(34)35)14(2)28-24(33)19-10-21(27-12-26-19)30-22(31)9-15-3-6-20-18(8-15)29-23(32)11-36-20/h3-8,10,12,14H,9,11H2,1-2H3,(H,28,33)(H,29,32)(H,34,35)(H,26,27,30,31)/t14-/m0/s1
InChIKeyJPSFRBZAALRHCF-AWEZNQCLSA-N
XLogP2.49
TPSA159.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-methyl-4-[(1S)-1-[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[6-(1-aminoethenyl)pyrimidin-4-yl]-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 70307067
5-[[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]methyl]thiophene-2-carboxylic acid
CID 70309846
2-(4-methylphenyl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 43071969
methyl (1S)-1-[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 71123365
4-[3-oxo-3-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propyl]benzoic acid
CID 125150963
3-amino-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide;hydrochloride
CID 119728794
2-(2-methylphenyl)-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 38958990
4-[[[2-hydroxy-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
CID 91047593
4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 25007246
2-(3-oxo-4H-1,4-benzoxazin-6-yl)-N-phenylacetamide
CID 110770297
3-oxo-N-[(1S)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide
CID 59802754
7-N-[(1S)-1-(4-acetylphenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59460762

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(1S)-1-[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 2-methyl-4-[(1S)-1-[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid (CID 71123375) is 2-methyl-4-[(1S)-1-[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 2-methyl-4-[(1S)-1-[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 2-methyl-4-[(1S)-1-[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid is Cc1cc([C@H](C)NC(=O)c2cc(NC(=O)Cc3ccc4c(c3)NC(=O)CO4)ncn2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[(1S)-1-[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is JPSFRBZAALRHCF-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H23N5O6/c1-13-7-16(4-5-17(13)25(34)35)14(2)28-24(33)19-10-21(27-12-26-19)30-22(31)9-15-3-6-20-18(8-15)29-23(32)11-36-20/h3-8,10,12,14H,9,11H2,1-2H3,(H,28,33)(H,29,32)(H,34,35)(H,26,27,30,31)/t14-/m0/s1.
What are the key properties of 2-methyl-4-[(1S)-1-[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid?
2-methyl-4-[(1S)-1-[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 489.49 g/mol, XLogP of 2.49, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(1S)-1-[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 71123375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).