5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]-8-(oxan-4-yl)-7H-pteridin-6-one

C20H23N5O4 — CID 164903225

IUPAC5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]-8-(oxan-4-yl)-7H-pteridin-6-one
SMILESCc1cc2c(cc1Nc1ncc3c(n1)N(C1CCOCC1)CC(=O)N3C)OCO2
InChIInChI=1S/C20H23N5O4/c1-12-7-16-17(29-11-28-16)8-14(12)22-20-21-9-15-19(23-20)25(10-18(26)24(15)2)13-3-5-27-6-4-13/h7-9,13H,3-6,10-11H2,1-2H3,(H,21,22,23)
InChIKeyCPFLDJHCYMRJEC-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.22
Rot. Bonds3

About 5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]-8-(oxan-4-yl)-7H-pteridin-6-one

5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]-8-(oxan-4-yl)-7H-pteridin-6-one (PubChem CID 164903225) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is 5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]-8-(oxan-4-yl)-7H-pteridin-6-one.

Molecular Properties

Compound Name5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]-8-(oxan-4-yl)-7H-pteridin-6-one
PubChem CID164903225
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]-8-(oxan-4-yl)-7H-pteridin-6-one
SMILESCc1cc2c(cc1Nc1ncc3c(n1)N(C1CCOCC1)CC(=O)N3C)OCO2
InChIInChI=1S/C20H23N5O4/c1-12-7-16-17(29-11-28-16)8-14(12)22-20-21-9-15-19(23-20)25(10-18(26)24(15)2)13-3-5-27-6-4-13/h7-9,13H,3-6,10-11H2,1-2H3,(H,21,22,23)
InChIKeyCPFLDJHCYMRJEC-UHFFFAOYSA-N
XLogP2.22
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]-8-(oxan-4-yl)-7H-pteridin-6-one with MolForge

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Related Compounds

CID 176919052
CID 176919052
2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methyl-8-(oxan-4-ylmethyl)-7H-pteridin-6-one
CID 164903255
8-cyclopentyl-2-(4-methoxyanilino)-5-methyl-7H-pteridin-6-one
CID 162677091
8-(4,4-difluorocyclohexyl)-5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]pteridine-6,7-dione
CID 164903227
3-methoxy-4-[[5-methyl-9-(oxan-4-yl)-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 42610785
9-(4-ethylcyclohexyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]purin-8-one
CID 176919124
3-methoxy-N-methyl-4-[[5,7,7-trimethyl-9-(oxan-4-yl)-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]benzamide
CID 25126350
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methyl-N-pyridin-4-ylbenzamide
CID 143809817
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 58154129
7-methyl-2-[[4-methyl-6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]-9-(oxan-4-yl)purin-8-one
CID 164903320
8-[(3S)-3-fluoro-1-bicyclo[2.1.0]pentanyl]-5-methyl-2-[(7-methylquinolin-6-yl)amino]-7H-pteridin-6-one
CID 177194160
9-cyclopentyl-5-methyl-2-(methylamino)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one
CID 59295112

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]-8-(oxan-4-yl)-7H-pteridin-6-one?
The IUPAC name of 5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]-8-(oxan-4-yl)-7H-pteridin-6-one (CID 164903225) is 5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]-8-(oxan-4-yl)-7H-pteridin-6-one.
What is the SMILES notation for 5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]-8-(oxan-4-yl)-7H-pteridin-6-one?
The canonical SMILES for 5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]-8-(oxan-4-yl)-7H-pteridin-6-one is Cc1cc2c(cc1Nc1ncc3c(n1)N(C1CCOCC1)CC(=O)N3C)OCO2.
What is the InChIKey of 5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]-8-(oxan-4-yl)-7H-pteridin-6-one?
The InChIKey is CPFLDJHCYMRJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-12-7-16-17(29-11-28-16)8-14(12)22-20-21-9-15-19(23-20)25(10-18(26)24(15)2)13-3-5-27-6-4-13/h7-9,13H,3-6,10-11H2,1-2H3,(H,21,22,23).
What are the key properties of 5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]-8-(oxan-4-yl)-7H-pteridin-6-one?
5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]-8-(oxan-4-yl)-7H-pteridin-6-one has a molecular weight of 397.44 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]-8-(oxan-4-yl)-7H-pteridin-6-one is sourced from PubChem (CID 164903225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).