7-[(3,5-dihydroxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C17H21N3O3 — CID 135865222

IUPAC7-[(3,5-dihydroxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)c1nc2c(c(=O)[nH]1)CCN(Cc1cc(O)cc(O)c1)C2
InChIInChI=1S/C17H21N3O3/c1-10(2)16-18-15-9-20(4-3-14(15)17(23)19-16)8-11-5-12(21)7-13(22)6-11/h5-7,10,21-22H,3-4,8-9H2,1-2H3,(H,18,19,23)
InChIKeyKBHZBAOICYFIDE-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.86
Rot. Bonds3

About 7-[(3,5-dihydroxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[(3,5-dihydroxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865222) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 7-[(3,5-dihydroxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3,5-dihydroxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865222
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name7-[(3,5-dihydroxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)c1nc2c(c(=O)[nH]1)CCN(Cc1cc(O)cc(O)c1)C2
InChIInChI=1S/C17H21N3O3/c1-10(2)16-18-15-9-20(4-3-14(15)17(23)19-16)8-11-5-12(21)7-13(22)6-11/h5-7,10,21-22H,3-4,8-9H2,1-2H3,(H,18,19,23)
InChIKeyKBHZBAOICYFIDE-UHFFFAOYSA-N
XLogP1.86
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(3,4-dimethylphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865122
7-[(3-chloro-4-methylphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865462
7-[(3,5-dihydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865224
7-[(3-chloro-4-fluorophenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865382
7-[(3-methyl-2-pyridinyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866424
7-[(2,4-difluorophenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863644
7-[(3,5-dihydroxyphenyl)methyl]-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865227
7-(ethoxymethyl)-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866124
2-propan-2-yl-6-(pyrimidin-5-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944880
7-[(3-fluoro-2-methylphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865621
7-(1H-indol-7-ylmethyl)-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135867044
7-[(2,4-diethoxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863624

Frequently Asked Questions

What is the IUPAC name of 7-[(3,5-dihydroxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(3,5-dihydroxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865222) is 7-[(3,5-dihydroxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3,5-dihydroxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3,5-dihydroxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CC(C)c1nc2c(c(=O)[nH]1)CCN(Cc1cc(O)cc(O)c1)C2.
What is the InChIKey of 7-[(3,5-dihydroxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is KBHZBAOICYFIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-10(2)16-18-15-9-20(4-3-14(15)17(23)19-16)8-11-5-12(21)7-13(22)6-11/h5-7,10,21-22H,3-4,8-9H2,1-2H3,(H,18,19,23).
What are the key properties of 7-[(3,5-dihydroxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(3,5-dihydroxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 315.37 g/mol, XLogP of 1.86, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,5-dihydroxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).