5-methyl-4-[(2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,3-diol

C18H23N3O2 — CID 24928567

IUPAC5-methyl-4-[(2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,3-diol
SMILESCc1cc(O)cc(O)c1CN1CCc2nc(C(C)C)ncc2C1
InChIInChI=1S/C18H23N3O2/c1-11(2)18-19-8-13-9-21(5-4-16(13)20-18)10-15-12(3)6-14(22)7-17(15)23/h6-8,11,22-23H,4-5,9-10H2,1-3H3
InChIKeyOZGXCUWNJMAEGR-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.88
Rot. Bonds3

About 5-methyl-4-[(2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,3-diol

5-methyl-4-[(2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,3-diol (PubChem CID 24928567) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 5-methyl-4-[(2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-methyl-4-[(2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,3-diol
PubChem CID24928567
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name5-methyl-4-[(2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,3-diol
SMILESCc1cc(O)cc(O)c1CN1CCc2nc(C(C)C)ncc2C1
InChIInChI=1S/C18H23N3O2/c1-11(2)18-19-8-13-9-21(5-4-16(13)20-18)10-15-12(3)6-14(22)7-17(15)23/h6-8,11,22-23H,4-5,9-10H2,1-3H3
InChIKeyOZGXCUWNJMAEGR-UHFFFAOYSA-N
XLogP2.88
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

6-[(2,6-dimethylphenyl)methyl]-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928987
6-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24909790
6-[(2,6-difluorophenyl)methyl]-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928924
6-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928903
6-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928819
6-[(2-methyl-1H-imidazol-5-yl)methyl]-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910273
6-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24913570
6-[(2,3-dichlorophenyl)methyl]-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928210
2-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzene-1,3,5-triol
CID 24928479
2-propan-2-yl-6-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915964
6-[(2,4-dimethoxyphenyl)methyl]-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928651
6-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915166

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,3-diol?
The IUPAC name of 5-methyl-4-[(2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,3-diol (CID 24928567) is 5-methyl-4-[(2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,3-diol.
What is the SMILES notation for 5-methyl-4-[(2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,3-diol?
The canonical SMILES for 5-methyl-4-[(2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,3-diol is Cc1cc(O)cc(O)c1CN1CCc2nc(C(C)C)ncc2C1.
What is the InChIKey of 5-methyl-4-[(2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,3-diol?
The InChIKey is OZGXCUWNJMAEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-11(2)18-19-8-13-9-21(5-4-16(13)20-18)10-15-12(3)6-14(22)7-17(15)23/h6-8,11,22-23H,4-5,9-10H2,1-3H3.
What are the key properties of 5-methyl-4-[(2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,3-diol?
5-methyl-4-[(2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,3-diol has a molecular weight of 313.40 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,3-diol is sourced from PubChem (CID 24928567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).