2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid;hydrochloride

C15H16ClN5O2 — CID 154895382

IUPAC2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1ccnc(-c2ccnc(N3C[C@@H]4C[C@H]3CN4)n2)c1
InChIInChI=1S/C15H15N5O2.ClH/c21-14(22)9-1-3-16-13(5-9)12-2-4-17-15(19-12)20-8-10-6-11(20)7-18-10;/h1-5,10-11,18H,6-8H2,(H,21,22);1H/t10-,11-;/m0./s1
InChIKeyWOBGIHMWHMPJDU-ACMTZBLWSA-N
MW333.78 g/mol
LogP1.21
Rot. Bonds3

About 2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid;hydrochloride

2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid;hydrochloride (PubChem CID 154895382) has the molecular formula C15H16ClN5O2 and a molecular weight of 333.78 g/mol. Its IUPAC name is 2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid;hydrochloride
PubChem CID154895382
Molecular FormulaC15H16ClN5O2
Molecular Weight333.78 g/mol
Exact Mass333.10
IUPAC Name2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1ccnc(-c2ccnc(N3C[C@@H]4C[C@H]3CN4)n2)c1
InChIInChI=1S/C15H15N5O2.ClH/c21-14(22)9-1-3-16-13(5-9)12-2-4-17-15(19-12)20-8-10-6-11(20)7-18-10;/h1-5,10-11,18H,6-8H2,(H,21,22);1H/t10-,11-;/m0./s1
InChIKeyWOBGIHMWHMPJDU-ACMTZBLWSA-N
XLogP1.21
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid;hydrochloride?
The IUPAC name of 2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid;hydrochloride (CID 154895382) is 2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid;hydrochloride is Cl.O=C(O)c1ccnc(-c2ccnc(N3C[C@@H]4C[C@H]3CN4)n2)c1.
What is the InChIKey of 2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid;hydrochloride?
The InChIKey is WOBGIHMWHMPJDU-ACMTZBLWSA-N. The full InChI is InChI=1S/C15H15N5O2.ClH/c21-14(22)9-1-3-16-13(5-9)12-2-4-17-15(19-12)20-8-10-6-11(20)7-18-10;/h1-5,10-11,18H,6-8H2,(H,21,22);1H/t10-,11-;/m0./s1.
What are the key properties of 2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid;hydrochloride?
2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid;hydrochloride has a molecular weight of 333.78 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 154895382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).