2-[(4-chlorophenyl)methyl]-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

C16H18ClN3 — CID 114742421

IUPAC2-[(4-chlorophenyl)methyl]-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESCCc1nc(Cc2ccc(Cl)cc2)nc2c1CCNC2
InChIInChI=1S/C16H18ClN3/c1-2-14-13-7-8-18-10-15(13)20-16(19-14)9-11-3-5-12(17)6-4-11/h3-6,18H,2,7-10H2,1H3
InChIKeyKWOXPVGVIJKMKW-UHFFFAOYSA-N
MW287.79 g/mol
LogP2.93
Rot. Bonds3

About 2-[(4-chlorophenyl)methyl]-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

2-[(4-chlorophenyl)methyl]-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (PubChem CID 114742421) has the molecular formula C16H18ClN3 and a molecular weight of 287.79 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
PubChem CID114742421
Molecular FormulaC16H18ClN3
Molecular Weight287.79 g/mol
Exact Mass287.12
IUPAC Name2-[(4-chlorophenyl)methyl]-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESCCc1nc(Cc2ccc(Cl)cc2)nc2c1CCNC2
InChIInChI=1S/C16H18ClN3/c1-2-14-13-7-8-18-10-15(13)20-16(19-14)9-11-3-5-12(17)6-4-11/h3-6,18H,2,7-10H2,1H3
InChIKeyKWOXPVGVIJKMKW-UHFFFAOYSA-N
XLogP2.93
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (CID 114742421) is 2-[(4-chlorophenyl)methyl]-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is CCc1nc(Cc2ccc(Cl)cc2)nc2c1CCNC2.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The InChIKey is KWOXPVGVIJKMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3/c1-2-14-13-7-8-18-10-15(13)20-16(19-14)9-11-3-5-12(17)6-4-11/h3-6,18H,2,7-10H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
2-[(4-chlorophenyl)methyl]-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine has a molecular weight of 287.79 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is sourced from PubChem (CID 114742421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).