(2,4-dihydroxy-5-propan-2-ylphenyl)-[2-(2-methoxyethoxy)-4-propoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone

C23H31N3O6 — CID 141419976

IUPAC(2,4-dihydroxy-5-propan-2-ylphenyl)-[2-(2-methoxyethoxy)-4-propoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
SMILESCCCOc1nc(OCCOC)nc2c1CN(C(=O)c1cc(C(C)C)c(O)cc1O)CC2
InChIInChI=1S/C23H31N3O6/c1-5-8-31-21-17-13-26(7-6-18(17)24-23(25-21)32-10-9-30-4)22(29)16-11-15(14(2)3)19(27)12-20(16)28/h11-12,14,27-28H,5-10,13H2,1-4H3
InChIKeyYRJOMPPLYXPYRB-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.02
Rot. Bonds9

About (2,4-dihydroxy-5-propan-2-ylphenyl)-[2-(2-methoxyethoxy)-4-propoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone

(2,4-dihydroxy-5-propan-2-ylphenyl)-[2-(2-methoxyethoxy)-4-propoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (PubChem CID 141419976) has the molecular formula C23H31N3O6 and a molecular weight of 445.52 g/mol. Its IUPAC name is (2,4-dihydroxy-5-propan-2-ylphenyl)-[2-(2-methoxyethoxy)-4-propoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name(2,4-dihydroxy-5-propan-2-ylphenyl)-[2-(2-methoxyethoxy)-4-propoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
PubChem CID141419976
Molecular FormulaC23H31N3O6
Molecular Weight445.52 g/mol
Exact Mass445.22
IUPAC Name(2,4-dihydroxy-5-propan-2-ylphenyl)-[2-(2-methoxyethoxy)-4-propoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
SMILESCCCOc1nc(OCCOC)nc2c1CN(C(=O)c1cc(C(C)C)c(O)cc1O)CC2
InChIInChI=1S/C23H31N3O6/c1-5-8-31-21-17-13-26(7-6-18(17)24-23(25-21)32-10-9-30-4)22(29)16-11-15(14(2)3)19(27)12-20(16)28/h11-12,14,27-28H,5-10,13H2,1-4H3
InChIKeyYRJOMPPLYXPYRB-UHFFFAOYSA-N
XLogP3.02
TPSA114.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2,4-dihydroxy-5-propan-2-ylphenyl)-[2-(2-methoxyethoxy)-4-propoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxy-5-propan-2-ylphenyl)-[2-(2-methoxyethoxy)-4-propoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of (2,4-dihydroxy-5-propan-2-ylphenyl)-[2-(2-methoxyethoxy)-4-propoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (CID 141419976) is (2,4-dihydroxy-5-propan-2-ylphenyl)-[2-(2-methoxyethoxy)-4-propoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for (2,4-dihydroxy-5-propan-2-ylphenyl)-[2-(2-methoxyethoxy)-4-propoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for (2,4-dihydroxy-5-propan-2-ylphenyl)-[2-(2-methoxyethoxy)-4-propoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is CCCOc1nc(OCCOC)nc2c1CN(C(=O)c1cc(C(C)C)c(O)cc1O)CC2.
What is the InChIKey of (2,4-dihydroxy-5-propan-2-ylphenyl)-[2-(2-methoxyethoxy)-4-propoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The InChIKey is YRJOMPPLYXPYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O6/c1-5-8-31-21-17-13-26(7-6-18(17)24-23(25-21)32-10-9-30-4)22(29)16-11-15(14(2)3)19(27)12-20(16)28/h11-12,14,27-28H,5-10,13H2,1-4H3.
What are the key properties of (2,4-dihydroxy-5-propan-2-ylphenyl)-[2-(2-methoxyethoxy)-4-propoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
(2,4-dihydroxy-5-propan-2-ylphenyl)-[2-(2-methoxyethoxy)-4-propoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone has a molecular weight of 445.52 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dihydroxy-5-propan-2-ylphenyl)-[2-(2-methoxyethoxy)-4-propoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 141419976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).