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

C13H19ClN4 — CID 117101729

IUPAC4-(azepan-1-yl)-2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESClc1nc2c(c(N3CCCCCC3)n1)CCNC2
InChIInChI=1S/C13H19ClN4/c14-13-16-11-9-15-6-5-10(11)12(17-13)18-7-3-1-2-4-8-18/h15H,1-9H2
InChIKeyHSYFUUPLGVMANH-UHFFFAOYSA-N
MW266.78 g/mol
LogP2.16
Rot. Bonds1

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

4-(azepan-1-yl)-2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (PubChem CID 117101729) has the molecular formula C13H19ClN4 and a molecular weight of 266.78 g/mol. Its IUPAC name is 4-(azepan-1-yl)-2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-(azepan-1-yl)-2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
PubChem CID117101729
Molecular FormulaC13H19ClN4
Molecular Weight266.78 g/mol
Exact Mass266.13
IUPAC Name4-(azepan-1-yl)-2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESClc1nc2c(c(N3CCCCCC3)n1)CCNC2
InChIInChI=1S/C13H19ClN4/c14-13-16-11-9-15-6-5-10(11)12(17-13)18-7-3-1-2-4-8-18/h15H,1-9H2
InChIKeyHSYFUUPLGVMANH-UHFFFAOYSA-N
XLogP2.16
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.78
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The IUPAC name of 4-(azepan-1-yl)-2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (CID 117101729) is 4-(azepan-1-yl)-2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.
What is the SMILES notation for 4-(azepan-1-yl)-2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The canonical SMILES for 4-(azepan-1-yl)-2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is Clc1nc2c(c(N3CCCCCC3)n1)CCNC2.
What is the InChIKey of 4-(azepan-1-yl)-2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The InChIKey is HSYFUUPLGVMANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4/c14-13-16-11-9-15-6-5-10(11)12(17-13)18-7-3-1-2-4-8-18/h15H,1-9H2.
What are the key properties of 4-(azepan-1-yl)-2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
4-(azepan-1-yl)-2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine has a molecular weight of 266.78 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is sourced from PubChem (CID 117101729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).