2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

C18H21N3 — CID 114742711

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESCCCc1nc(C2Cc3ccccc32)nc2c1CCNC2
InChIInChI=1S/C18H21N3/c1-2-5-16-14-8-9-19-11-17(14)21-18(20-16)15-10-12-6-3-4-7-13(12)15/h3-4,6-7,15,19H,2,5,8-11H2,1H3
InChIKeyZCQZUDNIQBLJJQ-UHFFFAOYSA-N
MW279.39 g/mol
LogP2.76
Rot. Bonds3

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (PubChem CID 114742711) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
PubChem CID114742711
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESCCCc1nc(C2Cc3ccccc32)nc2c1CCNC2
InChIInChI=1S/C18H21N3/c1-2-5-16-14-8-9-19-11-17(14)21-18(20-16)15-10-12-6-3-4-7-13(12)15/h3-4,6-7,15,19H,2,5,8-11H2,1H3
InChIKeyZCQZUDNIQBLJJQ-UHFFFAOYSA-N
XLogP2.76
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742521
2-(2,2-dimethylcyclopropyl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 107924851
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-chloro-6-propylpyrimidine
CID 64982448
2-benzyl-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742724
2,4-dipropyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742569
4-propyl-2-(thiolan-2-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742641
2-(4-fluorophenyl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742681
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-chloro-5-ethyl-6-methylpyrimidine
CID 64981739
4-methyl-2-(4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)morpholine
CID 114742578
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136992302
2-(2,6-dimethyl-4-pyridinyl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 107504809
5-bromo-4-chloro-6-propyl-2-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidine
CID 66293143

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (CID 114742711) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is CCCc1nc(C2Cc3ccccc32)nc2c1CCNC2.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The InChIKey is ZCQZUDNIQBLJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-2-5-16-14-8-9-19-11-17(14)21-18(20-16)15-10-12-6-3-4-7-13(12)15/h3-4,6-7,15,19H,2,5,8-11H2,1H3.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine has a molecular weight of 279.39 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is sourced from PubChem (CID 114742711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).