2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid

C16H13N5O2 — CID 56867110

IUPAC2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2ccnc(NCc3cccnc3)n2)c1
InChIInChI=1S/C16H13N5O2/c22-15(23)12-3-6-18-14(8-12)13-4-7-19-16(21-13)20-10-11-2-1-5-17-9-11/h1-9H,10H2,(H,22,23)(H,19,20,21)
InChIKeyYUSWODBVCDCVMS-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.24
Rot. Bonds5

About 2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid

2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid (PubChem CID 56867110) has the molecular formula C16H13N5O2 and a molecular weight of 307.31 g/mol. Its IUPAC name is 2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid
PubChem CID56867110
Molecular FormulaC16H13N5O2
Molecular Weight307.31 g/mol
Exact Mass307.11
IUPAC Name2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2ccnc(NCc3cccnc3)n2)c1
InChIInChI=1S/C16H13N5O2/c22-15(23)12-3-6-18-14(8-12)13-4-7-19-16(21-13)20-10-11-2-1-5-17-9-11/h1-9H,10H2,(H,22,23)(H,19,20,21)
InChIKeyYUSWODBVCDCVMS-UHFFFAOYSA-N
XLogP2.24
TPSA100.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid (CID 56867110) is 2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2ccnc(NCc3cccnc3)n2)c1.
What is the InChIKey of 2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid?
The InChIKey is YUSWODBVCDCVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2/c22-15(23)12-3-6-18-14(8-12)13-4-7-19-16(21-13)20-10-11-2-1-5-17-9-11/h1-9H,10H2,(H,22,23)(H,19,20,21).
What are the key properties of 2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid?
2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid has a molecular weight of 307.31 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 56867110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).