4-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one

C22H28N4O2 — CID 171386862

IUPAC4-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
SMILESCc1cccc(C)c1OC1CN(c2nc(CC(C)C)nc3c2CCNC3=O)C1
InChIInChI=1S/C22H28N4O2/c1-13(2)10-18-24-19-17(8-9-23-22(19)27)21(25-18)26-11-16(12-26)28-20-14(3)6-5-7-15(20)4/h5-7,13,16H,8-12H2,1-4H3,(H,23,27)
InChIKeyVIACDDHEYPWFMO-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.85
Rot. Bonds5

About 4-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one

4-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one (PubChem CID 171386862) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 4-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

Compound Name4-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
PubChem CID171386862
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name4-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
SMILESCc1cccc(C)c1OC1CN(c2nc(CC(C)C)nc3c2CCNC3=O)C1
InChIInChI=1S/C22H28N4O2/c1-13(2)10-18-24-19-17(8-9-23-22(19)27)21(25-18)26-11-16(12-26)28-20-14(3)6-5-7-15(20)4/h5-7,13,16H,8-12H2,1-4H3,(H,23,27)
InChIKeyVIACDDHEYPWFMO-UHFFFAOYSA-N
XLogP2.85
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methylpropyl)-4-(2-pyridin-2-ylmorpholin-4-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171386940
4-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171389614
4-[3-(4-fluorophenoxy)azetidin-1-yl]-2-methyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171387852
2-(2-methylpropyl)-4-(4-pyrazin-2-ylpiperazin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171913346
4-(2-methylazetidin-1-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171385818
2-(2-methylpropyl)-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171386082
4-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171389436
2-(2-methylpropyl)-4-[(3-methyl-4-pyridinyl)methylamino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171388463
2-propan-2-yl-4-(4-pyridin-4-yloxypiperidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171385987
2-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxypiperidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171385225
2-(2-methylpropyl)-4-[2-(3-methylpyrazol-1-yl)ethylamino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171389034
4-[[[2-(2-methylpropyl)-8-oxo-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile
CID 171909532

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The IUPAC name of 4-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one (CID 171386862) is 4-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one.
What is the SMILES notation for 4-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The canonical SMILES for 4-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one is Cc1cccc(C)c1OC1CN(c2nc(CC(C)C)nc3c2CCNC3=O)C1.
What is the InChIKey of 4-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The InChIKey is VIACDDHEYPWFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-13(2)10-18-24-19-17(8-9-23-22(19)27)21(25-18)26-11-16(12-26)28-20-14(3)6-5-7-15(20)4/h5-7,13,16H,8-12H2,1-4H3,(H,23,27).
What are the key properties of 4-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
4-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one has a molecular weight of 380.49 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 171386862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).