2-[4-[2-ethyl-2-(oxan-2-yloxy)butoxy]-2-pyridinyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C23H31N3O4 — CID 157029955

IUPAC2-[4-[2-ethyl-2-(oxan-2-yloxy)butoxy]-2-pyridinyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCCC(CC)(COc1ccnc(-c2nc3c(c(=O)[nH]2)CCC3)c1)OC1CCCCO1
InChIInChI=1S/C23H31N3O4/c1-3-23(4-2,30-20-10-5-6-13-28-20)15-29-16-11-12-24-19(14-16)21-25-18-9-7-8-17(18)22(27)26-21/h11-12,14,20H,3-10,13,15H2,1-2H3,(H,25,26,27)
InChIKeyPRTJLGYXUDQYPC-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.80
Rot. Bonds8

About 2-[4-[2-ethyl-2-(oxan-2-yloxy)butoxy]-2-pyridinyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

2-[4-[2-ethyl-2-(oxan-2-yloxy)butoxy]-2-pyridinyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 157029955) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-[4-[2-ethyl-2-(oxan-2-yloxy)butoxy]-2-pyridinyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-[2-ethyl-2-(oxan-2-yloxy)butoxy]-2-pyridinyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID157029955
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name2-[4-[2-ethyl-2-(oxan-2-yloxy)butoxy]-2-pyridinyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCCC(CC)(COc1ccnc(-c2nc3c(c(=O)[nH]2)CCC3)c1)OC1CCCCO1
InChIInChI=1S/C23H31N3O4/c1-3-23(4-2,30-20-10-5-6-13-28-20)15-29-16-11-12-24-19(14-16)21-25-18-9-7-8-17(18)22(27)26-21/h11-12,14,20H,3-10,13,15H2,1-2H3,(H,25,26,27)
InChIKeyPRTJLGYXUDQYPC-UHFFFAOYSA-N
XLogP3.80
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-ethyl-2-(oxan-2-yloxy)butoxy]-2-pyridinyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-[4-[2-ethyl-2-(oxan-2-yloxy)butoxy]-2-pyridinyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 157029955) is 2-[4-[2-ethyl-2-(oxan-2-yloxy)butoxy]-2-pyridinyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-[2-ethyl-2-(oxan-2-yloxy)butoxy]-2-pyridinyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-[4-[2-ethyl-2-(oxan-2-yloxy)butoxy]-2-pyridinyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is CCC(CC)(COc1ccnc(-c2nc3c(c(=O)[nH]2)CCC3)c1)OC1CCCCO1.
What is the InChIKey of 2-[4-[2-ethyl-2-(oxan-2-yloxy)butoxy]-2-pyridinyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is PRTJLGYXUDQYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-3-23(4-2,30-20-10-5-6-13-28-20)15-29-16-11-12-24-19(14-16)21-25-18-9-7-8-17(18)22(27)26-21/h11-12,14,20H,3-10,13,15H2,1-2H3,(H,25,26,27).
What are the key properties of 2-[4-[2-ethyl-2-(oxan-2-yloxy)butoxy]-2-pyridinyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-[4-[2-ethyl-2-(oxan-2-yloxy)butoxy]-2-pyridinyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 413.52 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-ethyl-2-(oxan-2-yloxy)butoxy]-2-pyridinyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 157029955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).