2-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid

C16H19N5O2 — CID 70785215

IUPAC2-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESCN1CCCN(c2nccc(-c3cc(C(=O)O)ccn3)n2)CC1
InChIInChI=1S/C16H19N5O2/c1-20-7-2-8-21(10-9-20)16-18-6-4-13(19-16)14-11-12(15(22)23)3-5-17-14/h3-6,11H,2,7-10H2,1H3,(H,22,23)
InChIKeyPJCALZMDLXTONE-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.38
Rot. Bonds3

About 2-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid

2-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid (PubChem CID 70785215) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid
PubChem CID70785215
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name2-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESCN1CCCN(c2nccc(-c3cc(C(=O)O)ccn3)n2)CC1
InChIInChI=1S/C16H19N5O2/c1-20-7-2-8-21(10-9-20)16-18-6-4-13(19-16)14-11-12(15(22)23)3-5-17-14/h3-6,11H,2,7-10H2,1H3,(H,22,23)
InChIKeyPJCALZMDLXTONE-UHFFFAOYSA-N
XLogP1.38
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,2'-Bipyridine-4-Carboxylic Acid
CID 9942424
6-(Pyridin-3-yl)pyrimidine-4-carboxylic acid
CID 57569654
2-(1-methyl-1H-imidazol-4-yl)pyridine-4-carboxylic acid
CID 86268882
2-[(2-Methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)methyl]pyridine-4-carboxylic acid
CID 118421371
2,2'-Bipyridine-4,4'-dicarboxylic acid
CID 688094
4-Methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)benzoic acid
CID 10402880
4-[(4-Anilino-5-pyridin-4-ylpyrimidin-2-yl)amino]benzoic acid
CID 44448395
4-[2-(4-Pyridinylamino)-4-pyrimidinyl]benzoic acid
CID 44453853
4-[2-[(2-Amino-4-pyridinyl)amino]-4-pyrimidinyl]benzoic acid
CID 44453858
4-(5-Allyl-6-methyl-2-(pyrazin-2-yl)pyrimidin-4-ylamino)benzoic acid
CID 54581119
4-[[4-[Cyclohexyl(methyl)amino]pyrimidin-2-yl]amino]benzoic acid
CID 156018810
2-{[4-(Pyrimidin-2-yl)piperazin-1-yl]carbonyl}benzoic acid
CID 2815240

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid (CID 70785215) is 2-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid is CN1CCCN(c2nccc(-c3cc(C(=O)O)ccn3)n2)CC1.
What is the InChIKey of 2-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid?
The InChIKey is PJCALZMDLXTONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-20-7-2-8-21(10-9-20)16-18-6-4-13(19-16)14-11-12(15(22)23)3-5-17-14/h3-6,11H,2,7-10H2,1H3,(H,22,23).
What are the key properties of 2-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid?
2-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid has a molecular weight of 313.36 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 70785215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).