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

C13H18N4O4 — CID 66287002

IUPAC2-[4-(2-methoxycarbonylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid
SMILESCOC(=O)c1nccc(N2CCCN(CC(=O)O)CC2)n1
InChIInChI=1S/C13H18N4O4/c1-21-13(20)12-14-4-3-10(15-12)17-6-2-5-16(7-8-17)9-11(18)19/h3-4H,2,5-9H2,1H3,(H,18,19)
InChIKeyNSTZYMCBMSIQMI-UHFFFAOYSA-N
MW294.31 g/mol
LogP-0.14
Rot. Bonds4

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

2-[4-(2-methoxycarbonylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 66287002) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[4-(2-methoxycarbonylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-methoxycarbonylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid
PubChem CID66287002
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name2-[4-(2-methoxycarbonylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid
SMILESCOC(=O)c1nccc(N2CCCN(CC(=O)O)CC2)n1
InChIInChI=1S/C13H18N4O4/c1-21-13(20)12-14-4-3-10(15-12)17-6-2-5-16(7-8-17)9-11(18)19/h3-4H,2,5-9H2,1H3,(H,18,19)
InChIKeyNSTZYMCBMSIQMI-UHFFFAOYSA-N
XLogP-0.14
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(2-methoxycarbonylpyrimidin-4-yl)piperazin-1-yl]propanoic acid
CID 66288610
methyl 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]pyrimidine-2-carboxylate
CID 66286332
methyl 4-morpholin-4-ylpyrimidine-2-carboxylate
CID 150936080
methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]pyrimidine-2-carboxylate
CID 115307635
methyl 4-[4-(azetidin-3-yl)piperazin-1-yl]pyrimidine-2-carboxylate
CID 66287130
2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid
CID 55118911
1-(2-methoxycarbonylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 66290681
2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]acetic acid
CID 43521693
2-[4-(2-tert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-ethylacetamide
CID 133351609
methyl 4-(3,3-dimethylpiperazin-1-yl)pyrimidine-2-carboxylate
CID 82993874
2-[4-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 114335407
methyl 4-(2-methoxycarbonylpyrrolidin-1-yl)pyrimidine-2-carboxylate
CID 66284729

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxycarbonylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-methoxycarbonylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid (CID 66287002) is 2-[4-(2-methoxycarbonylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-methoxycarbonylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-methoxycarbonylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid is COC(=O)c1nccc(N2CCCN(CC(=O)O)CC2)n1.
What is the InChIKey of 2-[4-(2-methoxycarbonylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is NSTZYMCBMSIQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-21-13(20)12-14-4-3-10(15-12)17-6-2-5-16(7-8-17)9-11(18)19/h3-4H,2,5-9H2,1H3,(H,18,19).
What are the key properties of 2-[4-(2-methoxycarbonylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(2-methoxycarbonylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 294.31 g/mol, XLogP of -0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxycarbonylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 66287002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).