2-[1-methyl-10-(4-methylphenyl)-2,4-dioxo-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepin-3-yl]acetic acid

C19H21N5O4 — CID 667286

IUPAC2-[1-methyl-10-(4-methylphenyl)-2,4-dioxo-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepin-3-yl]acetic acid
SMILESCc1ccc(N2CCCCn3c2nc2c3c(=O)n(CC(=O)O)c(=O)n2C)cc1
InChIInChI=1S/C19H21N5O4/c1-12-5-7-13(8-6-12)22-9-3-4-10-23-15-16(20-18(22)23)21(2)19(28)24(17(15)27)11-14(25)26/h5-8H,3-4,9-11H2,1-2H3,(H,25,26)
InChIKeyJGAVPESPGZMFAW-UHFFFAOYSA-N
MW383.41 g/mol
LogP1.22
Rot. Bonds3

About 2-[1-methyl-10-(4-methylphenyl)-2,4-dioxo-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepin-3-yl]acetic acid

2-[1-methyl-10-(4-methylphenyl)-2,4-dioxo-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepin-3-yl]acetic acid (PubChem CID 667286) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is 2-[1-methyl-10-(4-methylphenyl)-2,4-dioxo-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-methyl-10-(4-methylphenyl)-2,4-dioxo-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepin-3-yl]acetic acid
PubChem CID667286
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Name2-[1-methyl-10-(4-methylphenyl)-2,4-dioxo-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepin-3-yl]acetic acid
SMILESCc1ccc(N2CCCCn3c2nc2c3c(=O)n(CC(=O)O)c(=O)n2C)cc1
InChIInChI=1S/C19H21N5O4/c1-12-5-7-13(8-6-12)22-9-3-4-10-23-15-16(20-18(22)23)21(2)19(28)24(17(15)27)11-14(25)26/h5-8H,3-4,9-11H2,1-2H3,(H,25,26)
InChIKeyJGAVPESPGZMFAW-UHFFFAOYSA-N
XLogP1.22
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1-methyl-10-(4-methylphenyl)-2,4-dioxo-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepin-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-10-(4-methylphenyl)-2,4-dioxo-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepin-3-yl]acetic acid?
The IUPAC name of 2-[1-methyl-10-(4-methylphenyl)-2,4-dioxo-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepin-3-yl]acetic acid (CID 667286) is 2-[1-methyl-10-(4-methylphenyl)-2,4-dioxo-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-methyl-10-(4-methylphenyl)-2,4-dioxo-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepin-3-yl]acetic acid?
The canonical SMILES for 2-[1-methyl-10-(4-methylphenyl)-2,4-dioxo-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepin-3-yl]acetic acid is Cc1ccc(N2CCCCn3c2nc2c3c(=O)n(CC(=O)O)c(=O)n2C)cc1.
What is the InChIKey of 2-[1-methyl-10-(4-methylphenyl)-2,4-dioxo-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepin-3-yl]acetic acid?
The InChIKey is JGAVPESPGZMFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-12-5-7-13(8-6-12)22-9-3-4-10-23-15-16(20-18(22)23)21(2)19(28)24(17(15)27)11-14(25)26/h5-8H,3-4,9-11H2,1-2H3,(H,25,26).
What are the key properties of 2-[1-methyl-10-(4-methylphenyl)-2,4-dioxo-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepin-3-yl]acetic acid?
2-[1-methyl-10-(4-methylphenyl)-2,4-dioxo-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepin-3-yl]acetic acid has a molecular weight of 383.41 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-10-(4-methylphenyl)-2,4-dioxo-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepin-3-yl]acetic acid is sourced from PubChem (CID 667286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).