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

C21H28N4O4 — CID 141419993

IUPAC(2,4-dihydroxy-5-propan-2-ylphenyl)-[2-[2-(dimethylamino)ethoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
SMILESCC(C)c1cc(C(=O)N2CCc3nc(OCCN(C)C)ncc3C2)c(O)cc1O
InChIInChI=1S/C21H28N4O4/c1-13(2)15-9-16(19(27)10-18(15)26)20(28)25-6-5-17-14(12-25)11-22-21(23-17)29-8-7-24(3)4/h9-11,13,26-27H,5-8,12H2,1-4H3
InChIKeyOTXKZRQYISKVGN-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.15
Rot. Bonds6

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

(2,4-dihydroxy-5-propan-2-ylphenyl)-[2-[2-(dimethylamino)ethoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (PubChem CID 141419993) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is (2,4-dihydroxy-5-propan-2-ylphenyl)-[2-[2-(dimethylamino)ethoxy]-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-(dimethylamino)ethoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
PubChem CID141419993
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name(2,4-dihydroxy-5-propan-2-ylphenyl)-[2-[2-(dimethylamino)ethoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
SMILESCC(C)c1cc(C(=O)N2CCc3nc(OCCN(C)C)ncc3C2)c(O)cc1O
InChIInChI=1S/C21H28N4O4/c1-13(2)15-9-16(19(27)10-18(15)26)20(28)25-6-5-17-14(12-25)11-22-21(23-17)29-8-7-24(3)4/h9-11,13,26-27H,5-8,12H2,1-4H3
InChIKeyOTXKZRQYISKVGN-UHFFFAOYSA-N
XLogP2.15
TPSA99.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxy-5-propan-2-ylphenyl)-[2-[2-(dimethylamino)ethoxy]-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-(dimethylamino)ethoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (CID 141419993) is (2,4-dihydroxy-5-propan-2-ylphenyl)-[2-[2-(dimethylamino)ethoxy]-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-(dimethylamino)ethoxy]-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-(dimethylamino)ethoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is CC(C)c1cc(C(=O)N2CCc3nc(OCCN(C)C)ncc3C2)c(O)cc1O.
What is the InChIKey of (2,4-dihydroxy-5-propan-2-ylphenyl)-[2-[2-(dimethylamino)ethoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The InChIKey is OTXKZRQYISKVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-13(2)15-9-16(19(27)10-18(15)26)20(28)25-6-5-17-14(12-25)11-22-21(23-17)29-8-7-24(3)4/h9-11,13,26-27H,5-8,12H2,1-4H3.
What are the key properties of (2,4-dihydroxy-5-propan-2-ylphenyl)-[2-[2-(dimethylamino)ethoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
(2,4-dihydroxy-5-propan-2-ylphenyl)-[2-[2-(dimethylamino)ethoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone has a molecular weight of 400.48 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dihydroxy-5-propan-2-ylphenyl)-[2-[2-(dimethylamino)ethoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 141419993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).