2-propyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C21H33N3O — CID 135863933

IUPAC2-propyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCCc1nc2c(c(=O)[nH]1)CCN(CCC1=C(C)CCCC1(C)C)C2
InChIInChI=1S/C21H33N3O/c1-5-7-19-22-18-14-24(12-9-16(18)20(25)23-19)13-10-17-15(2)8-6-11-21(17,3)4/h5-14H2,1-4H3,(H,22,23,25)
InChIKeyYXYVWJDAMKFJSU-UHFFFAOYSA-N
MW343.52 g/mol
LogP4.00
Rot. Bonds5

About 2-propyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-propyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135863933) has the molecular formula C21H33N3O and a molecular weight of 343.52 g/mol. Its IUPAC name is 2-propyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-propyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135863933
Molecular FormulaC21H33N3O
Molecular Weight343.52 g/mol
Exact Mass343.26
IUPAC Name2-propyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCCc1nc2c(c(=O)[nH]1)CCN(CCC1=C(C)CCCC1(C)C)C2
InChIInChI=1S/C21H33N3O/c1-5-7-19-22-18-14-24(12-9-16(18)20(25)23-19)13-10-17-15(2)8-6-11-21(17,3)4/h5-14H2,1-4H3,(H,22,23,25)
InChIKeyYXYVWJDAMKFJSU-UHFFFAOYSA-N
XLogP4.00
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(Trifluoromethyl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863946
7-(Cyclohexylmethyl)-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865784
2-(1-adamantyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136239110
7-[(2,4-Dimethylcyclohex-3-en-1-yl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137095098
2-((Dimethylamino)methyl)-6,6-dimethyl-5,6,7,8-tetrahydroquinazolin-4-ol
CID 136331538
2-[1-(Dimethylamino)ethyl]-6,6-dimethyl-5,6,7,8-tetrahydroquinazolin-4-ol
CID 136331543
2-[2-(Dimethylamino)ethyl]-6,6-dimethyl-3,5,7,8-tetrahydroquinazolin-4-one
CID 136378557
6-(2-Tert-butylpiperidin-1-yl)-2-methylspiro[3,5,6,7-tetrahydroquinazoline-8,1'-cyclopropane]-4-one
CID 172066589
ethane;6-hexyl-1,2-dimethyl-5,6,7,8-tetrahydro-3H-quinazolin-1-ium-4-one
CID 178172431
2-Methyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861931
2-Propan-2-yl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861932
2-Tert-butyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861933

Frequently Asked Questions

What is the IUPAC name of 2-propyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-propyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135863933) is 2-propyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-propyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-propyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CCCc1nc2c(c(=O)[nH]1)CCN(CCC1=C(C)CCCC1(C)C)C2.
What is the InChIKey of 2-propyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is YXYVWJDAMKFJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O/c1-5-7-19-22-18-14-24(12-9-16(18)20(25)23-19)13-10-17-15(2)8-6-11-21(17,3)4/h5-14H2,1-4H3,(H,22,23,25).
What are the key properties of 2-propyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-propyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 343.52 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135863933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).