2-(2,4-dioxopyrimidin-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide

C14H18N6O3 — CID 24676702

IUPAC2-(2,4-dioxopyrimidin-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
SMILESO=C(Cn1ccc(=O)[nH]c1=O)NCc1nnc2n1CCCCC2
InChIInChI=1S/C14H18N6O3/c21-12-5-7-19(14(23)16-12)9-13(22)15-8-11-18-17-10-4-2-1-3-6-20(10)11/h5,7H,1-4,6,8-9H2,(H,15,22)(H,16,21,23)
InChIKeyRFLCBQCOBKPTCA-UHFFFAOYSA-N
MW318.34 g/mol
LogP-0.83
Rot. Bonds4

About 2-(2,4-dioxopyrimidin-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide

2-(2,4-dioxopyrimidin-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide (PubChem CID 24676702) has the molecular formula C14H18N6O3 and a molecular weight of 318.34 g/mol. Its IUPAC name is 2-(2,4-dioxopyrimidin-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(2,4-dioxopyrimidin-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
PubChem CID24676702
Molecular FormulaC14H18N6O3
Molecular Weight318.34 g/mol
Exact Mass318.14
IUPAC Name2-(2,4-dioxopyrimidin-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
SMILESO=C(Cn1ccc(=O)[nH]c1=O)NCc1nnc2n1CCCCC2
InChIInChI=1S/C14H18N6O3/c21-12-5-7-19(14(23)16-12)9-13(22)15-8-11-18-17-10-4-2-1-3-6-20(10)11/h5,7H,1-4,6,8-9H2,(H,15,22)(H,16,21,23)
InChIKeyRFLCBQCOBKPTCA-UHFFFAOYSA-N
XLogP-0.83
TPSA114.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2,5-dioxoimidazolidin-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 72838546
2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 134018805
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 127848801
N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]-2-phenylacetamide
CID 46524812
2-naphthalen-2-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 46524881
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 51185250
2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide
CID 47460581
(2R)-2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide
CID 94216506
4-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide
CID 47044256
2-(2,4-dioxopyrimidin-1-yl)-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 94454428
2-(2,4-dioxopyrimidin-1-yl)-N-(1H-pyrazol-4-ylmethyl)acetamide
CID 54897021
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide
CID 46524856

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxopyrimidin-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide?
The IUPAC name of 2-(2,4-dioxopyrimidin-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide (CID 24676702) is 2-(2,4-dioxopyrimidin-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(2,4-dioxopyrimidin-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide?
The canonical SMILES for 2-(2,4-dioxopyrimidin-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide is O=C(Cn1ccc(=O)[nH]c1=O)NCc1nnc2n1CCCCC2.
What is the InChIKey of 2-(2,4-dioxopyrimidin-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide?
The InChIKey is RFLCBQCOBKPTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O3/c21-12-5-7-19(14(23)16-12)9-13(22)15-8-11-18-17-10-4-2-1-3-6-20(10)11/h5,7H,1-4,6,8-9H2,(H,15,22)(H,16,21,23).
What are the key properties of 2-(2,4-dioxopyrimidin-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide?
2-(2,4-dioxopyrimidin-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide has a molecular weight of 318.34 g/mol, XLogP of -0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxopyrimidin-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide is sourced from PubChem (CID 24676702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).