2-(azepan-1-yl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

C16H26N4 — CID 114742589

IUPAC2-(azepan-1-yl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESCCCc1nc(N2CCCCCC2)nc2c1CCNC2
InChIInChI=1S/C16H26N4/c1-2-7-14-13-8-9-17-12-15(13)19-16(18-14)20-10-5-3-4-6-11-20/h17H,2-12H2,1H3
InChIKeyMVBNGYKJTGPKAK-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.46
Rot. Bonds3

About 2-(azepan-1-yl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

2-(azepan-1-yl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (PubChem CID 114742589) has the molecular formula C16H26N4 and a molecular weight of 274.41 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
PubChem CID114742589
Molecular FormulaC16H26N4
Molecular Weight274.41 g/mol
Exact Mass274.22
IUPAC Name2-(azepan-1-yl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESCCCc1nc(N2CCCCCC2)nc2c1CCNC2
InChIInChI=1S/C16H26N4/c1-2-7-14-13-8-9-17-12-15(13)19-16(18-14)20-10-5-3-4-6-11-20/h17H,2-12H2,1H3
InChIKeyMVBNGYKJTGPKAK-UHFFFAOYSA-N
XLogP2.46
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The IUPAC name of 2-(azepan-1-yl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (CID 114742589) is 2-(azepan-1-yl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.
What is the SMILES notation for 2-(azepan-1-yl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The canonical SMILES for 2-(azepan-1-yl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is CCCc1nc(N2CCCCCC2)nc2c1CCNC2.
What is the InChIKey of 2-(azepan-1-yl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The InChIKey is MVBNGYKJTGPKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4/c1-2-7-14-13-8-9-17-12-15(13)19-16(18-14)20-10-5-3-4-6-11-20/h17H,2-12H2,1H3.
What are the key properties of 2-(azepan-1-yl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
2-(azepan-1-yl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine has a molecular weight of 274.41 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is sourced from PubChem (CID 114742589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).