2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide

C19H25N5O4S2 — CID 135482501

IUPAC2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nc(N)cc(=O)[nH]2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C19H25N5O4S2/c1-13-6-7-14(10-15(13)30(27,28)24-8-4-2-3-5-9-24)21-18(26)12-29-19-22-16(20)11-17(25)23-19/h6-7,10-11H,2-5,8-9,12H2,1H3,(H,21,26)(H3,20,22,23,25)
InChIKeyVRPIXENGKDELMC-UHFFFAOYSA-N
MW451.57 g/mol
LogP1.96
Rot. Bonds6

About 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide (PubChem CID 135482501) has the molecular formula C19H25N5O4S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide
PubChem CID135482501
Molecular FormulaC19H25N5O4S2
Molecular Weight451.57 g/mol
Exact Mass451.13
IUPAC Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nc(N)cc(=O)[nH]2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C19H25N5O4S2/c1-13-6-7-14(10-15(13)30(27,28)24-8-4-2-3-5-9-24)21-18(26)12-29-19-22-16(20)11-17(25)23-19/h6-7,10-11H,2-5,8-9,12H2,1H3,(H,21,26)(H3,20,22,23,25)
InChIKeyVRPIXENGKDELMC-UHFFFAOYSA-N
XLogP1.96
TPSA138.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide with MolForge

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Related Compounds

N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-6-oxo-1H-pyridine-3-carboxamide
CID 3576110
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 135424357
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(2-imino-1,3-thiazol-3-yl)acetamide;hydrochloride
CID 16196736
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 24980566
N-(4-ethylphenyl)-2-({4-hydroxy-6-[(phenylsulfonyl)amino]-2-pyrimidinyl}sulfanyl)acetamide
CID 135455145
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135464841
N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135512255
N-[3-[methyl(phenyl)sulfamoyl]phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 5051349
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 135435281
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 135449795
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide
CID 135482498
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(benzenesulfonyl)propanamide
CID 16233030

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide?
The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide (CID 135482501) is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide.
What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide?
The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide is Cc1ccc(NC(=O)CSc2nc(N)cc(=O)[nH]2)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide?
The InChIKey is VRPIXENGKDELMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4S2/c1-13-6-7-14(10-15(13)30(27,28)24-8-4-2-3-5-9-24)21-18(26)12-29-19-22-16(20)11-17(25)23-19/h6-7,10-11H,2-5,8-9,12H2,1H3,(H,21,26)(H3,20,22,23,25).
What are the key properties of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide?
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide has a molecular weight of 451.57 g/mol, XLogP of 1.96, 6 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-(azepan-1-ylsulfonyl)-4-methylphenyl]acetamide is sourced from PubChem (CID 135482501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).