N-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide

C17H21N5O3S — CID 112921765

IUPACN-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2nc(C)cc(NC3CCS(=O)(=O)C3)n2)c1
InChIInChI=1S/C17H21N5O3S/c1-11-8-16(20-15-6-7-26(24,25)10-15)22-17(18-11)21-14-5-3-4-13(9-14)19-12(2)23/h3-5,8-9,15H,6-7,10H2,1-2H3,(H,19,23)(H2,18,20,21,22)
InChIKeyOTSJABGZIUAODE-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.09
Rot. Bonds5

About N-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide

N-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 112921765) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
PubChem CID112921765
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC NameN-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2nc(C)cc(NC3CCS(=O)(=O)C3)n2)c1
InChIInChI=1S/C17H21N5O3S/c1-11-8-16(20-15-6-7-26(24,25)10-15)22-17(18-11)21-14-5-3-4-13(9-14)19-12(2)23/h3-5,8-9,15H,6-7,10H2,1-2H3,(H,19,23)(H2,18,20,21,22)
InChIKeyOTSJABGZIUAODE-UHFFFAOYSA-N
XLogP2.09
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide with MolForge

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Related Compounds

N-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 112895908
N-[3-[(1,1-dioxothiolan-3-yl)amino]phenyl]acetamide
CID 24704399
N-[3-[[2-(3-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112931499
2-N-(4-bromophenyl)-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112921748
2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112921770
N-[3-[[2-(cyclopentylamino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112909921
1-[3-[[5-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112954905
N-[4-[[2-(3-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112931519
N-(1,1-dioxothiolan-3-yl)-2-hydrazinyl-6-methylpyrimidin-4-amine
CID 80932792
2-(3-acetamidoanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide
CID 109260824
4-N-(1,1-dioxothiolan-3-yl)-6-methyl-2-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine
CID 112921797
4-N-(1,1-dioxothiolan-3-yl)-2-N-(2-ethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112921724

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide (CID 112921765) is N-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2nc(C)cc(NC3CCS(=O)(=O)C3)n2)c1.
What is the InChIKey of N-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide?
The InChIKey is OTSJABGZIUAODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-11-8-16(20-15-6-7-26(24,25)10-15)22-17(18-11)21-14-5-3-4-13(9-14)19-12(2)23/h3-5,8-9,15H,6-7,10H2,1-2H3,(H,19,23)(H2,18,20,21,22).
What are the key properties of N-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide?
N-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 375.45 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 112921765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).