6-amino-1-benzyl-3-methyl-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]pyrimidine-2,4-dione

C21H24N6O3S — CID 4797268

IUPAC6-amino-1-benzyl-3-methyl-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]pyrimidine-2,4-dione
SMILESCn1c(=O)c(C(=O)CSc2nnc3n2CCCCC3)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C21H24N6O3S/c1-25-19(29)17(18(22)27(21(25)30)12-14-8-4-2-5-9-14)15(28)13-31-20-24-23-16-10-6-3-7-11-26(16)20/h2,4-5,8-9H,3,6-7,10-13,22H2,1H3
InChIKeyIKQPIXGYXCXYPS-UHFFFAOYSA-N
MW440.53 g/mol
LogP1.47
Rot. Bonds6

About 6-amino-1-benzyl-3-methyl-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]pyrimidine-2,4-dione

6-amino-1-benzyl-3-methyl-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]pyrimidine-2,4-dione (PubChem CID 4797268) has the molecular formula C21H24N6O3S and a molecular weight of 440.53 g/mol. Its IUPAC name is 6-amino-1-benzyl-3-methyl-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-3-methyl-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]pyrimidine-2,4-dione
PubChem CID4797268
Molecular FormulaC21H24N6O3S
Molecular Weight440.53 g/mol
Exact Mass440.16
IUPAC Name6-amino-1-benzyl-3-methyl-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]pyrimidine-2,4-dione
SMILESCn1c(=O)c(C(=O)CSc2nnc3n2CCCCC3)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C21H24N6O3S/c1-25-19(29)17(18(22)27(21(25)30)12-14-8-4-2-5-9-14)15(28)13-31-20-24-23-16-10-6-3-7-11-26(16)20/h2,4-5,8-9H,3,6-7,10-13,22H2,1H3
InChIKeyIKQPIXGYXCXYPS-UHFFFAOYSA-N
XLogP1.47
TPSA117.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-amino-1-benzyl-3-methyl-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]pyrimidine-2,4-dione with MolForge

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Related Compounds

6-amino-1-benzyl-5-[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione
CID 16586152
6-amino-1-benzyl-5-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione
CID 24522781
6-amino-1-benzyl-3-methyl-5-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]pyrimidine-2,4-dione
CID 2467925
6-amino-1-benzyl-3-methyl-5-[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione
CID 24522385
6-amino-1-benzyl-5-[2-[cycloheptyl(methyl)amino]acetyl]-3-methylpyrimidine-2,4-dione
CID 16577799
6-amino-5-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione
CID 2504021
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] cyclopropanecarboxylate
CID 5014367
6-amino-1-benzyl-5-[2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione
CID 16534766
6-amino-1-benzyl-5-[2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione
CID 4554531
6-amino-1-benzyl-5-[2-(dimethylamino)acetyl]-3-methylpyrimidine-2,4-dione
CID 2568067
6-amino-1-benzyl-3-methyl-5-[2-(4-methylquinolin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione
CID 4644691
6-amino-1-benzyl-3-ethyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
CID 8675009

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-3-methyl-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-3-methyl-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]pyrimidine-2,4-dione (CID 4797268) is 6-amino-1-benzyl-3-methyl-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-3-methyl-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-3-methyl-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]pyrimidine-2,4-dione is Cn1c(=O)c(C(=O)CSc2nnc3n2CCCCC3)c(N)n(Cc2ccccc2)c1=O.
What is the InChIKey of 6-amino-1-benzyl-3-methyl-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]pyrimidine-2,4-dione?
The InChIKey is IKQPIXGYXCXYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S/c1-25-19(29)17(18(22)27(21(25)30)12-14-8-4-2-5-9-14)15(28)13-31-20-24-23-16-10-6-3-7-11-26(16)20/h2,4-5,8-9H,3,6-7,10-13,22H2,1H3.
What are the key properties of 6-amino-1-benzyl-3-methyl-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]pyrimidine-2,4-dione?
6-amino-1-benzyl-3-methyl-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]pyrimidine-2,4-dione has a molecular weight of 440.53 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-3-methyl-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 4797268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).