2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C21H25N3O — CID 135960846

IUPAC2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]c(CCCN2CC=C(c3ccccc3)CC2)nc2c1CCC2
InChIInChI=1S/C21H25N3O/c25-21-18-8-4-9-19(18)22-20(23-21)10-5-13-24-14-11-17(12-15-24)16-6-2-1-3-7-16/h1-3,6-7,11H,4-5,8-10,12-15H2,(H,22,23,25)
InChIKeyAOSPJDMQDSTSHD-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.98
Rot. Bonds5

About 2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 135960846) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID135960846
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]c(CCCN2CC=C(c3ccccc3)CC2)nc2c1CCC2
InChIInChI=1S/C21H25N3O/c25-21-18-8-4-9-19(18)22-20(23-21)10-5-13-24-14-11-17(12-15-24)16-6-2-1-3-7-16/h1-3,6-7,11H,4-5,8-10,12-15H2,(H,22,23,25)
InChIKeyAOSPJDMQDSTSHD-UHFFFAOYSA-N
XLogP2.98
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 135960846) is 2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is O=c1[nH]c(CCCN2CC=C(c3ccccc3)CC2)nc2c1CCC2.
What is the InChIKey of 2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is AOSPJDMQDSTSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c25-21-18-8-4-9-19(18)22-20(23-21)10-5-13-24-14-11-17(12-15-24)16-6-2-1-3-7-16/h1-3,6-7,11H,4-5,8-10,12-15H2,(H,22,23,25).
What are the key properties of 2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 335.45 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 135960846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).