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

C23H31N3O6 — CID 141419986

IUPAC(2,4-dihydroxy-5-propan-2-ylphenyl)-[2-(2-methoxyethoxy)-4-propan-2-yloxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
SMILESCOCCOc1nc2c(c(OC(C)C)n1)CN(C(=O)c1cc(C(C)C)c(O)cc1O)CC2
InChIInChI=1S/C23H31N3O6/c1-13(2)15-10-16(20(28)11-19(15)27)22(29)26-7-6-18-17(12-26)21(32-14(3)4)25-23(24-18)31-9-8-30-5/h10-11,13-14,27-28H,6-9,12H2,1-5H3
InChIKeyHDQHDMKXYCVUAO-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.02
Rot. Bonds8

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

(2,4-dihydroxy-5-propan-2-ylphenyl)-[2-(2-methoxyethoxy)-4-propan-2-yloxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (PubChem CID 141419986) 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-propan-2-yloxy-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-propan-2-yloxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
PubChem CID141419986
Molecular FormulaC23H31N3O6
Molecular Weight445.52 g/mol
Exact Mass445.22
IUPAC Name(2,4-dihydroxy-5-propan-2-ylphenyl)-[2-(2-methoxyethoxy)-4-propan-2-yloxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
SMILESCOCCOc1nc2c(c(OC(C)C)n1)CN(C(=O)c1cc(C(C)C)c(O)cc1O)CC2
InChIInChI=1S/C23H31N3O6/c1-13(2)15-10-16(20(28)11-19(15)27)22(29)26-7-6-18-17(12-26)21(32-14(3)4)25-23(24-18)31-9-8-30-5/h10-11,13-14,27-28H,6-9,12H2,1-5H3
InChIKeyHDQHDMKXYCVUAO-UHFFFAOYSA-N
XLogP3.02
TPSA114.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
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-propan-2-yloxy-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-propan-2-yloxy-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-propan-2-yloxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (CID 141419986) is (2,4-dihydroxy-5-propan-2-ylphenyl)-[2-(2-methoxyethoxy)-4-propan-2-yloxy-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-propan-2-yloxy-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-propan-2-yloxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is COCCOc1nc2c(c(OC(C)C)n1)CN(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-propan-2-yloxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The InChIKey is HDQHDMKXYCVUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O6/c1-13(2)15-10-16(20(28)11-19(15)27)22(29)26-7-6-18-17(12-26)21(32-14(3)4)25-23(24-18)31-9-8-30-5/h10-11,13-14,27-28H,6-9,12H2,1-5H3.
What are the key properties of (2,4-dihydroxy-5-propan-2-ylphenyl)-[2-(2-methoxyethoxy)-4-propan-2-yloxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
(2,4-dihydroxy-5-propan-2-ylphenyl)-[2-(2-methoxyethoxy)-4-propan-2-yloxy-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, 8 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-propan-2-yloxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 141419986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).