2-(4-ethoxyanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C15H17N3O2 — CID 135402537

IUPAC2-(4-ethoxyanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCCOc1ccc(Nc2nc3c(c(=O)[nH]2)CCC3)cc1
InChIInChI=1S/C15H17N3O2/c1-2-20-11-8-6-10(7-9-11)16-15-17-13-5-3-4-12(13)14(19)18-15/h6-9H,2-5H2,1H3,(H2,16,17,18,19)
InChIKeyKKGKVDJWIMUJLV-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.40
Rot. Bonds4

About 2-(4-ethoxyanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

2-(4-ethoxyanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 135402537) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-(4-ethoxyanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-ethoxyanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID135402537
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name2-(4-ethoxyanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCCOc1ccc(Nc2nc3c(c(=O)[nH]2)CCC3)cc1
InChIInChI=1S/C15H17N3O2/c1-2-20-11-8-6-10(7-9-11)16-15-17-13-5-3-4-12(13)14(19)18-15/h6-9H,2-5H2,1H3,(H2,16,17,18,19)
InChIKeyKKGKVDJWIMUJLV-UHFFFAOYSA-N
XLogP2.40
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-(4-ethoxyanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 135402537) is 2-(4-ethoxyanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-ethoxyanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-(4-ethoxyanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is CCOc1ccc(Nc2nc3c(c(=O)[nH]2)CCC3)cc1.
What is the InChIKey of 2-(4-ethoxyanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is KKGKVDJWIMUJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-2-20-11-8-6-10(7-9-11)16-15-17-13-5-3-4-12(13)14(19)18-15/h6-9H,2-5H2,1H3,(H2,16,17,18,19).
What are the key properties of 2-(4-ethoxyanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-(4-ethoxyanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 271.32 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 135402537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).