N-(2-methyl-1,3-benzoxazol-6-yl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide

C17H16N6O4 — CID 86867464

IUPACN-(2-methyl-1,3-benzoxazol-6-yl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide
SMILESCc1nc2ccc(NC(=O)CCc3nc4c([nH]3)c(=O)[nH]c(=O)n4C)cc2o1
InChIInChI=1S/C17H16N6O4/c1-8-18-10-4-3-9(7-11(10)27-8)19-13(24)6-5-12-20-14-15(21-12)23(2)17(26)22-16(14)25/h3-4,7H,5-6H2,1-2H3,(H,19,24)(H,20,21)(H,22,25,26)
InChIKeyMRZALVOMCJGEEG-UHFFFAOYSA-N
MW368.35 g/mol
LogP0.97
Rot. Bonds4

About N-(2-methyl-1,3-benzoxazol-6-yl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide

N-(2-methyl-1,3-benzoxazol-6-yl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide (PubChem CID 86867464) has the molecular formula C17H16N6O4 and a molecular weight of 368.35 g/mol. Its IUPAC name is N-(2-methyl-1,3-benzoxazol-6-yl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide.

Molecular Properties

Compound NameN-(2-methyl-1,3-benzoxazol-6-yl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide
PubChem CID86867464
Molecular FormulaC17H16N6O4
Molecular Weight368.35 g/mol
Exact Mass368.12
IUPAC NameN-(2-methyl-1,3-benzoxazol-6-yl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide
SMILESCc1nc2ccc(NC(=O)CCc3nc4c([nH]3)c(=O)[nH]c(=O)n4C)cc2o1
InChIInChI=1S/C17H16N6O4/c1-8-18-10-4-3-9(7-11(10)27-8)19-13(24)6-5-12-20-14-15(21-12)23(2)17(26)22-16(14)25/h3-4,7H,5-6H2,1-2H3,(H,19,24)(H,20,21)(H,22,25,26)
InChIKeyMRZALVOMCJGEEG-UHFFFAOYSA-N
XLogP0.97
TPSA138.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-(2-methyl-1,3-benzoxazol-6-yl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide 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

3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-[4-(3-methylphenoxy)phenyl]propanamide
CID 47780301
3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-pyridin-2-ylpropanamide
CID 47840262
5-[(2-methyl-1,3-benzoxazol-6-yl)amino]-5-oxopentanoic acid
CID 115163815
(2S)-3-methyl-2-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoylamino]butanoic acid
CID 119360373
N-(1,1-diphenylethyl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide
CID 56523672
3,3,3-trifluoro-N-(2-methyl-1,3-benzoxazol-6-yl)propanamide
CID 86924240
N-(2-methyl-1,3-benzoxazol-6-yl)carbamoyl bromide
CID 115193310
N-(2-methyl-1,3-benzoxazol-6-yl)-3-phenoxypropanamide
CID 110729007
2,2-dimethyl-N-[2-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2-oxoethyl]propanamide
CID 86921843
4-amino-3,3-dimethyl-N-(2-methyl-1,3-benzoxazol-6-yl)butanamide
CID 115157214
3-methyl-8-(2-phenylethyl)-7H-purine-2,6-dione
CID 115925676
3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]propanamide
CID 60586091

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1,3-benzoxazol-6-yl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide?
The IUPAC name of N-(2-methyl-1,3-benzoxazol-6-yl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide (CID 86867464) is N-(2-methyl-1,3-benzoxazol-6-yl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide.
What is the SMILES notation for N-(2-methyl-1,3-benzoxazol-6-yl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide?
The canonical SMILES for N-(2-methyl-1,3-benzoxazol-6-yl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide is Cc1nc2ccc(NC(=O)CCc3nc4c([nH]3)c(=O)[nH]c(=O)n4C)cc2o1.
What is the InChIKey of N-(2-methyl-1,3-benzoxazol-6-yl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide?
The InChIKey is MRZALVOMCJGEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O4/c1-8-18-10-4-3-9(7-11(10)27-8)19-13(24)6-5-12-20-14-15(21-12)23(2)17(26)22-16(14)25/h3-4,7H,5-6H2,1-2H3,(H,19,24)(H,20,21)(H,22,25,26).
What are the key properties of N-(2-methyl-1,3-benzoxazol-6-yl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide?
N-(2-methyl-1,3-benzoxazol-6-yl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide has a molecular weight of 368.35 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1,3-benzoxazol-6-yl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide is sourced from PubChem (CID 86867464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).