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

C17H21N3O3 — CID 135611852

IUPAC2-[2-(3,4-dimethoxyphenyl)ethylamino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCOc1ccc(CCNc2nc3c(c(=O)[nH]2)CCC3)cc1OC
InChIInChI=1S/C17H21N3O3/c1-22-14-7-6-11(10-15(14)23-2)8-9-18-17-19-13-5-3-4-12(13)16(21)20-17/h6-7,10H,3-5,8-9H2,1-2H3,(H2,18,19,20,21)
InChIKeyOVUPBZHHOGVOMY-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.93
Rot. Bonds6

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

2-[2-(3,4-dimethoxyphenyl)ethylamino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 135611852) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethylamino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethylamino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID135611852
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethylamino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCOc1ccc(CCNc2nc3c(c(=O)[nH]2)CCC3)cc1OC
InChIInChI=1S/C17H21N3O3/c1-22-14-7-6-11(10-15(14)23-2)8-9-18-17-19-13-5-3-4-12(13)16(21)20-17/h6-7,10H,3-5,8-9H2,1-2H3,(H2,18,19,20,21)
InChIKeyOVUPBZHHOGVOMY-UHFFFAOYSA-N
XLogP1.93
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 135611852) is 2-[2-(3,4-dimethoxyphenyl)ethylamino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is COc1ccc(CCNc2nc3c(c(=O)[nH]2)CCC3)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is OVUPBZHHOGVOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-22-14-7-6-11(10-15(14)23-2)8-9-18-17-19-13-5-3-4-12(13)16(21)20-17/h6-7,10H,3-5,8-9H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-[2-(3,4-dimethoxyphenyl)ethylamino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 315.37 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 135611852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).