2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone

C20H19N5OS — CID 23887491

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
SMILESNc1cc(N)nc(SCC(=O)N2c3ccccc3CCc3ccccc32)n1
InChIInChI=1S/C20H19N5OS/c21-17-11-18(22)24-20(23-17)27-12-19(26)25-15-7-3-1-5-13(15)9-10-14-6-2-4-8-16(14)25/h1-8,11H,9-10,12H2,(H4,21,22,23,24)
InChIKeyXKLGCYUFORURQV-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.20
Rot. Bonds3

About 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone (PubChem CID 23887491) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
PubChem CID23887491
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
SMILESNc1cc(N)nc(SCC(=O)N2c3ccccc3CCc3ccccc32)n1
InChIInChI=1S/C20H19N5OS/c21-17-11-18(22)24-20(23-17)27-12-19(26)25-15-7-3-1-5-13(15)9-10-14-6-2-4-8-16(14)25/h1-8,11H,9-10,12H2,(H4,21,22,23,24)
InChIKeyXKLGCYUFORURQV-UHFFFAOYSA-N
XLogP3.20
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone with MolForge

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Related Compounds

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 1129341
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-phenothiazin-10-ylethanone
CID 40663175
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide
CID 4994585
4-amino-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135431927
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1139569
2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 23971420
N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 23101433
3-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one
CID 606961
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 46642495
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
CID 24669189
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 24653082
2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one
CID 33075550

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone (CID 23887491) is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone is Nc1cc(N)nc(SCC(=O)N2c3ccccc3CCc3ccccc32)n1.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone?
The InChIKey is XKLGCYUFORURQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS/c21-17-11-18(22)24-20(23-17)27-12-19(26)25-15-7-3-1-5-13(15)9-10-14-6-2-4-8-16(14)25/h1-8,11H,9-10,12H2,(H4,21,22,23,24).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone?
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone has a molecular weight of 377.47 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone is sourced from PubChem (CID 23887491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).