2-(2-phenylethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid

C16H17N3O2 — CID 114743002

IUPAC2-(2-phenylethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(CCc2ccccc2)nc2c1CCNC2
InChIInChI=1S/C16H17N3O2/c20-16(21)15-12-8-9-17-10-13(12)18-14(19-15)7-6-11-4-2-1-3-5-11/h1-5,17H,6-10H2,(H,20,21)
InChIKeyCXDQDFLTAQPQDT-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.61
Rot. Bonds4

About 2-(2-phenylethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid

2-(2-phenylethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid (PubChem CID 114743002) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-(2-phenylethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-phenylethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
PubChem CID114743002
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name2-(2-phenylethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(CCc2ccccc2)nc2c1CCNC2
InChIInChI=1S/C16H17N3O2/c20-16(21)15-12-8-9-17-10-13(12)18-14(19-15)7-6-11-4-2-1-3-5-11/h1-5,17H,6-10H2,(H,20,21)
InChIKeyCXDQDFLTAQPQDT-UHFFFAOYSA-N
XLogP1.61
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(2-phenylethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid (CID 114743002) is 2-(2-phenylethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(2-phenylethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(2-phenylethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid is O=C(O)c1nc(CCc2ccccc2)nc2c1CCNC2.
What is the InChIKey of 2-(2-phenylethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid?
The InChIKey is CXDQDFLTAQPQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c20-16(21)15-12-8-9-17-10-13(12)18-14(19-15)7-6-11-4-2-1-3-5-11/h1-5,17H,6-10H2,(H,20,21).
What are the key properties of 2-(2-phenylethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid?
2-(2-phenylethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 114743002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).