2-[2-(azepan-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid

C16H18N4O2 — CID 70767651

IUPAC2-[2-(azepan-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2ccnc(N3CCCCCC3)n2)c1
InChIInChI=1S/C16H18N4O2/c21-15(22)12-5-7-17-14(11-12)13-6-8-18-16(19-13)20-9-3-1-2-4-10-20/h5-8,11H,1-4,9-10H2,(H,21,22)
InChIKeyDGDMWQTXZWNTCB-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.62
Rot. Bonds3

About 2-[2-(azepan-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid

2-[2-(azepan-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid (PubChem CID 70767651) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid
PubChem CID70767651
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name2-[2-(azepan-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2ccnc(N3CCCCCC3)n2)c1
InChIInChI=1S/C16H18N4O2/c21-15(22)12-5-7-17-14(11-12)13-6-8-18-16(19-13)20-9-3-1-2-4-10-20/h5-8,11H,1-4,9-10H2,(H,21,22)
InChIKeyDGDMWQTXZWNTCB-UHFFFAOYSA-N
XLogP2.62
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[2-(azepan-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid (CID 70767651) is 2-[2-(azepan-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-(azepan-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-(azepan-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2ccnc(N3CCCCCC3)n2)c1.
What is the InChIKey of 2-[2-(azepan-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid?
The InChIKey is DGDMWQTXZWNTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c21-15(22)12-5-7-17-14(11-12)13-6-8-18-16(19-13)20-9-3-1-2-4-10-20/h5-8,11H,1-4,9-10H2,(H,21,22).
What are the key properties of 2-[2-(azepan-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid?
2-[2-(azepan-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid has a molecular weight of 298.35 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 70767651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).