2-(dimethylamino)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid

C17H21N5O2 — CID 97389795

IUPAC2-(dimethylamino)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESCc1cnc(N2CCc3cc(C(=O)O)c(N(C)C)nc3CC2)nc1
InChIInChI=1S/C17H21N5O2/c1-11-9-18-17(19-10-11)22-6-4-12-8-13(16(23)24)15(21(2)3)20-14(12)5-7-22/h8-10H,4-7H2,1-3H3,(H,23,24)
InChIKeySFRSFYAYRAMZNN-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.55
Rot. Bonds3

About 2-(dimethylamino)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid

2-(dimethylamino)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (PubChem CID 97389795) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 2-(dimethylamino)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.

Molecular Properties

Compound Name2-(dimethylamino)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
PubChem CID97389795
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name2-(dimethylamino)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESCc1cnc(N2CCc3cc(C(=O)O)c(N(C)C)nc3CC2)nc1
InChIInChI=1S/C17H21N5O2/c1-11-9-18-17(19-10-11)22-6-4-12-8-13(16(23)24)15(21(2)3)20-14(12)5-7-22/h8-10H,4-7H2,1-3H3,(H,23,24)
InChIKeySFRSFYAYRAMZNN-UHFFFAOYSA-N
XLogP1.55
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The IUPAC name of 2-(dimethylamino)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (CID 97389795) is 2-(dimethylamino)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.
What is the SMILES notation for 2-(dimethylamino)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The canonical SMILES for 2-(dimethylamino)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is Cc1cnc(N2CCc3cc(C(=O)O)c(N(C)C)nc3CC2)nc1.
What is the InChIKey of 2-(dimethylamino)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The InChIKey is SFRSFYAYRAMZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-11-9-18-17(19-10-11)22-6-4-12-8-13(16(23)24)15(21(2)3)20-14(12)5-7-22/h8-10H,4-7H2,1-3H3,(H,23,24).
What are the key properties of 2-(dimethylamino)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
2-(dimethylamino)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid has a molecular weight of 327.39 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is sourced from PubChem (CID 97389795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).