2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide

C16H18N4O4S — CID 135637177

IUPAC2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)NCc2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C16H18N4O4S/c17-13-7-14(21)20-16(19-13)25-9-15(22)18-8-10-2-3-11-12(6-10)24-5-1-4-23-11/h2-3,6-7H,1,4-5,8-9H2,(H,18,22)(H3,17,19,20,21)
InChIKeyIRHKAUGCWQZDRQ-UHFFFAOYSA-N
MW362.41 g/mol
LogP0.92
Rot. Bonds5

About 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide (PubChem CID 135637177) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide
PubChem CID135637177
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)NCc2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C16H18N4O4S/c17-13-7-14(21)20-16(19-13)25-9-15(22)18-8-10-2-3-11-12(6-10)24-5-1-4-23-11/h2-3,6-7H,1,4-5,8-9H2,(H,18,22)(H3,17,19,20,21)
InChIKeyIRHKAUGCWQZDRQ-UHFFFAOYSA-N
XLogP0.92
TPSA119.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-hydroxyacetamide
CID 115139805
N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide
CID 728900
N-benzyl-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136617120
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 16600197
3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)butanamide
CID 115154170
3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea
CID 66502369
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 39922095
3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)propanamide;hydrochloride
CID 119307654
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 17431563
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)acetamide
CID 115157869
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,3-diphenylpropyl)acetamide
CID 135625140
N-(1,3-benzodioxol-5-ylmethyl)-2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 136637681

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide?
The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide (CID 135637177) is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide.
What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide?
The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide is Nc1cc(=O)[nH]c(SCC(=O)NCc2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide?
The InChIKey is IRHKAUGCWQZDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c17-13-7-14(21)20-16(19-13)25-9-15(22)18-8-10-2-3-11-12(6-10)24-5-1-4-23-11/h2-3,6-7H,1,4-5,8-9H2,(H,18,22)(H3,17,19,20,21).
What are the key properties of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide?
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide has a molecular weight of 362.41 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide is sourced from PubChem (CID 135637177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).