4-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxylic acid

C16H19N5O2 — CID 72844074

IUPAC4-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1N1CCCN(Cc2cccnc2)CC1
InChIInChI=1S/C16H19N5O2/c22-16(23)14-10-18-12-19-15(14)21-6-2-5-20(7-8-21)11-13-3-1-4-17-9-13/h1,3-4,9-10,12H,2,5-8,11H2,(H,22,23)
InChIKeyBINWAUDOMWCJAP-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.28
Rot. Bonds4

About 4-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxylic acid

4-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 72844074) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxylic acid
PubChem CID72844074
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name4-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1N1CCCN(Cc2cccnc2)CC1
InChIInChI=1S/C16H19N5O2/c22-16(23)14-10-18-12-19-15(14)21-6-2-5-20(7-8-21)11-13-3-1-4-17-9-13/h1,3-4,9-10,12H,2,5-8,11H2,(H,22,23)
InChIKeyBINWAUDOMWCJAP-UHFFFAOYSA-N
XLogP1.28
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoic acid
CID 25408292
2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 18536294
1-benzyl-4-pyridin-3-yl-1,4-diazepane
CID 22053417
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
4-(4-benzylpiperazin-1-yl)-5-chloropyrimidine
CID 130167475
7-(pyridin-3-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97381378
9-ethyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]purine
CID 166601592
7,9-dimethyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]purin-8-one
CID 163348419
6-(azepan-1-yl)-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine
CID 42199545
1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 126476545
2-phenylmethoxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 70721631
3-bromo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
CID 11574326

Frequently Asked Questions

What is the IUPAC name of 4-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxylic acid (CID 72844074) is 4-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1N1CCCN(Cc2cccnc2)CC1.
What is the InChIKey of 4-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxylic acid?
The InChIKey is BINWAUDOMWCJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c22-16(23)14-10-18-12-19-15(14)21-6-2-5-20(7-8-21)11-13-3-1-4-17-9-13/h1,3-4,9-10,12H,2,5-8,11H2,(H,22,23).
What are the key properties of 4-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxylic acid?
4-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 313.36 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 72844074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).