2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid

C13H20N4O2 — CID 55118911

IUPAC2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid
SMILESCc1cc(N2CCCN(CC(=O)O)CC2)nc(C)n1
InChIInChI=1S/C13H20N4O2/c1-10-8-12(15-11(2)14-10)17-5-3-4-16(6-7-17)9-13(18)19/h8H,3-7,9H2,1-2H3,(H,18,19)
InChIKeyTXBRNOOEQCTYOQ-UHFFFAOYSA-N
MW264.33 g/mol
LogP0.69
Rot. Bonds3

About 2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid

2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 55118911) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid
PubChem CID55118911
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid
SMILESCc1cc(N2CCCN(CC(=O)O)CC2)nc(C)n1
InChIInChI=1S/C13H20N4O2/c1-10-8-12(15-11(2)14-10)17-5-3-4-16(6-7-17)9-13(18)19/h8H,3-7,9H2,1-2H3,(H,18,19)
InChIKeyTXBRNOOEQCTYOQ-UHFFFAOYSA-N
XLogP0.69
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid
CID 136958795
3-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 54939146
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone;ethane
CID 123957128
1-(azepan-1-yl)-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 154829879
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 58266958
2-[4-[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid
CID 56768572
2-[4-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 114335407
N-benzyl-N-cyclopropyl-2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]acetamide
CID 86868293
2-[4-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]acetic acid
CID 56768554
2-[4-(2-methoxycarbonylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid
CID 66287002
2-[4-(6-chloro-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 133312866
2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-N-(1-phenylbutyl)acetamide
CID 86868261

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid (CID 55118911) is 2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid is Cc1cc(N2CCCN(CC(=O)O)CC2)nc(C)n1.
What is the InChIKey of 2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is TXBRNOOEQCTYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-10-8-12(15-11(2)14-10)17-5-3-4-16(6-7-17)9-13(18)19/h8H,3-7,9H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 264.33 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 55118911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).