ethane;2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methoxy-7-propyl-3H-pyrido[2,3-d]pyrimidin-4-one

C23H31N3O4 — CID 143728313

IUPACethane;2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methoxy-7-propyl-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESCC.CCCc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2n1
InChIInChI=1S/C21H25N3O4.C2H6/c1-5-6-15-11-16(27-4)17-20(22-15)23-19(24-21(17)26)14-9-12(2)18(13(3)10-14)28-8-7-25;1-2/h9-11,25H,5-8H2,1-4H3,(H,22,23,24,26);1-2H3
InChIKeyZRFUOCRDYANUMN-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.96
Rot. Bonds7

About ethane;2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methoxy-7-propyl-3H-pyrido[2,3-d]pyrimidin-4-one

ethane;2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methoxy-7-propyl-3H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 143728313) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is ethane;2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methoxy-7-propyl-3H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Nameethane;2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methoxy-7-propyl-3H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID143728313
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Nameethane;2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methoxy-7-propyl-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESCC.CCCc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2n1
InChIInChI=1S/C21H25N3O4.C2H6/c1-5-6-15-11-16(27-4)17-20(22-15)23-19(24-21(17)26)14-9-12(2)18(13(3)10-14)28-8-7-25;1-2/h9-11,25H,5-8H2,1-4H3,(H,22,23,24,26);1-2H3
InChIKeyZRFUOCRDYANUMN-UHFFFAOYSA-N
XLogP3.96
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methoxy-7-propyl-3H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of ethane;2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methoxy-7-propyl-3H-pyrido[2,3-d]pyrimidin-4-one (CID 143728313) is ethane;2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methoxy-7-propyl-3H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for ethane;2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methoxy-7-propyl-3H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for ethane;2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methoxy-7-propyl-3H-pyrido[2,3-d]pyrimidin-4-one is CC.CCCc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2n1.
What is the InChIKey of ethane;2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methoxy-7-propyl-3H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is ZRFUOCRDYANUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4.C2H6/c1-5-6-15-11-16(27-4)17-20(22-15)23-19(24-21(17)26)14-9-12(2)18(13(3)10-14)28-8-7-25;1-2/h9-11,25H,5-8H2,1-4H3,(H,22,23,24,26);1-2H3.
What are the key properties of ethane;2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methoxy-7-propyl-3H-pyrido[2,3-d]pyrimidin-4-one?
ethane;2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methoxy-7-propyl-3H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 413.52 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methoxy-7-propyl-3H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 143728313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).