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

C21H27N3O4 — CID 141420007

IUPAC(2,4-dihydroxy-5-propan-2-ylphenyl)-(2-ethoxy-4-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
SMILESCCOc1nc(CC)c2c(n1)CCN(C(=O)c1cc(C(C)C)c(O)cc1O)C2
InChIInChI=1S/C21H27N3O4/c1-5-16-15-11-24(8-7-17(15)23-21(22-16)28-6-2)20(27)14-9-13(12(3)4)18(25)10-19(14)26/h9-10,12,25-26H,5-8,11H2,1-4H3
InChIKeyPWVCUQBYWKMOCE-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.17
Rot. Bonds5

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

(2,4-dihydroxy-5-propan-2-ylphenyl)-(2-ethoxy-4-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone (PubChem CID 141420007) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is (2,4-dihydroxy-5-propan-2-ylphenyl)-(2-ethoxy-4-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone.

Molecular Properties

Compound Name(2,4-dihydroxy-5-propan-2-ylphenyl)-(2-ethoxy-4-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
PubChem CID141420007
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name(2,4-dihydroxy-5-propan-2-ylphenyl)-(2-ethoxy-4-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
SMILESCCOc1nc(CC)c2c(n1)CCN(C(=O)c1cc(C(C)C)c(O)cc1O)C2
InChIInChI=1S/C21H27N3O4/c1-5-16-15-11-24(8-7-17(15)23-21(22-16)28-6-2)20(27)14-9-13(12(3)4)18(25)10-19(14)26/h9-10,12,25-26H,5-8,11H2,1-4H3
InChIKeyPWVCUQBYWKMOCE-UHFFFAOYSA-N
XLogP3.17
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxy-5-propan-2-ylphenyl)-(2-ethoxy-4-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone?
The IUPAC name of (2,4-dihydroxy-5-propan-2-ylphenyl)-(2-ethoxy-4-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone (CID 141420007) is (2,4-dihydroxy-5-propan-2-ylphenyl)-(2-ethoxy-4-ethyl-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-ethoxy-4-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone?
The canonical SMILES for (2,4-dihydroxy-5-propan-2-ylphenyl)-(2-ethoxy-4-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone is CCOc1nc(CC)c2c(n1)CCN(C(=O)c1cc(C(C)C)c(O)cc1O)C2.
What is the InChIKey of (2,4-dihydroxy-5-propan-2-ylphenyl)-(2-ethoxy-4-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone?
The InChIKey is PWVCUQBYWKMOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-5-16-15-11-24(8-7-17(15)23-21(22-16)28-6-2)20(27)14-9-13(12(3)4)18(25)10-19(14)26/h9-10,12,25-26H,5-8,11H2,1-4H3.
What are the key properties of (2,4-dihydroxy-5-propan-2-ylphenyl)-(2-ethoxy-4-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone?
(2,4-dihydroxy-5-propan-2-ylphenyl)-(2-ethoxy-4-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone has a molecular weight of 385.46 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dihydroxy-5-propan-2-ylphenyl)-(2-ethoxy-4-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone is sourced from PubChem (CID 141420007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).