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

C21H27N3O6 — CID 141419978

IUPAC(2,4-dihydroxy-5-propan-2-ylphenyl)-[4-methoxy-2-(2-methoxyethoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
SMILESCOCCOc1nc2c(c(OC)n1)CN(C(=O)c1cc(C(C)C)c(O)cc1O)CC2
InChIInChI=1S/C21H27N3O6/c1-12(2)13-9-14(18(26)10-17(13)25)20(27)24-6-5-16-15(11-24)19(29-4)23-21(22-16)30-8-7-28-3/h9-10,12,25-26H,5-8,11H2,1-4H3
InChIKeyBGHLZYVLWOMISK-UHFFFAOYSA-N
MW417.46 g/mol
LogP2.24
Rot. Bonds7

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

(2,4-dihydroxy-5-propan-2-ylphenyl)-[4-methoxy-2-(2-methoxyethoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (PubChem CID 141419978) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is (2,4-dihydroxy-5-propan-2-ylphenyl)-[4-methoxy-2-(2-methoxyethoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name(2,4-dihydroxy-5-propan-2-ylphenyl)-[4-methoxy-2-(2-methoxyethoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
PubChem CID141419978
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Name(2,4-dihydroxy-5-propan-2-ylphenyl)-[4-methoxy-2-(2-methoxyethoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
SMILESCOCCOc1nc2c(c(OC)n1)CN(C(=O)c1cc(C(C)C)c(O)cc1O)CC2
InChIInChI=1S/C21H27N3O6/c1-12(2)13-9-14(18(26)10-17(13)25)20(27)24-6-5-16-15(11-24)19(29-4)23-21(22-16)30-8-7-28-3/h9-10,12,25-26H,5-8,11H2,1-4H3
InChIKeyBGHLZYVLWOMISK-UHFFFAOYSA-N
XLogP2.24
TPSA114.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.24
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)-[4-methoxy-2-(2-methoxyethoxy)-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)-[4-methoxy-2-(2-methoxyethoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of (2,4-dihydroxy-5-propan-2-ylphenyl)-[4-methoxy-2-(2-methoxyethoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (CID 141419978) is (2,4-dihydroxy-5-propan-2-ylphenyl)-[4-methoxy-2-(2-methoxyethoxy)-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)-[4-methoxy-2-(2-methoxyethoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for (2,4-dihydroxy-5-propan-2-ylphenyl)-[4-methoxy-2-(2-methoxyethoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is COCCOc1nc2c(c(OC)n1)CN(C(=O)c1cc(C(C)C)c(O)cc1O)CC2.
What is the InChIKey of (2,4-dihydroxy-5-propan-2-ylphenyl)-[4-methoxy-2-(2-methoxyethoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The InChIKey is BGHLZYVLWOMISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6/c1-12(2)13-9-14(18(26)10-17(13)25)20(27)24-6-5-16-15(11-24)19(29-4)23-21(22-16)30-8-7-28-3/h9-10,12,25-26H,5-8,11H2,1-4H3.
What are the key properties of (2,4-dihydroxy-5-propan-2-ylphenyl)-[4-methoxy-2-(2-methoxyethoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
(2,4-dihydroxy-5-propan-2-ylphenyl)-[4-methoxy-2-(2-methoxyethoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone has a molecular weight of 417.46 g/mol, XLogP of 2.24, 7 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)-[4-methoxy-2-(2-methoxyethoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 141419978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).