4-chloro-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

C13H12ClN3 — CID 115045658

IUPAC4-chloro-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESClc1nc(-c2ccccc2)nc2c1CCNC2
InChIInChI=1S/C13H12ClN3/c14-12-10-6-7-15-8-11(10)16-13(17-12)9-4-2-1-3-5-9/h1-5,15H,6-8H2
InChIKeyWPQXEYKLJXXUEC-UHFFFAOYSA-N
MW245.71 g/mol
LogP2.44
Rot. Bonds1

About 4-chloro-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

4-chloro-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (PubChem CID 115045658) has the molecular formula C13H12ClN3 and a molecular weight of 245.71 g/mol. Its IUPAC name is 4-chloro-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
PubChem CID115045658
Molecular FormulaC13H12ClN3
Molecular Weight245.71 g/mol
Exact Mass245.07
IUPAC Name4-chloro-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESClc1nc(-c2ccccc2)nc2c1CCNC2
InChIInChI=1S/C13H12ClN3/c14-12-10-6-7-15-8-11(10)16-13(17-12)9-4-2-1-3-5-9/h1-5,15H,6-8H2
InChIKeyWPQXEYKLJXXUEC-UHFFFAOYSA-N
XLogP2.44
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The IUPAC name of 4-chloro-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (CID 115045658) is 4-chloro-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The canonical SMILES for 4-chloro-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is Clc1nc(-c2ccccc2)nc2c1CCNC2.
What is the InChIKey of 4-chloro-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The InChIKey is WPQXEYKLJXXUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3/c14-12-10-6-7-15-8-11(10)16-13(17-12)9-4-2-1-3-5-9/h1-5,15H,6-8H2.
What are the key properties of 4-chloro-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
4-chloro-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine has a molecular weight of 245.71 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is sourced from PubChem (CID 115045658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).