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

C16H19N5O3S — CID 112895908

IUPACN-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2nccc(NC3CCS(=O)(=O)C3)n2)c1
InChIInChI=1S/C16H19N5O3S/c1-11(22)18-12-3-2-4-13(9-12)20-16-17-7-5-15(21-16)19-14-6-8-25(23,24)10-14/h2-5,7,9,14H,6,8,10H2,1H3,(H,18,22)(H2,17,19,20,21)
InChIKeyNJZKPDLUMDRXJM-UHFFFAOYSA-N
MW361.43 g/mol
LogP1.78
Rot. Bonds5

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

N-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 112895908) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is N-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
PubChem CID112895908
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC NameN-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2nccc(NC3CCS(=O)(=O)C3)n2)c1
InChIInChI=1S/C16H19N5O3S/c1-11(22)18-12-3-2-4-13(9-12)20-16-17-7-5-15(21-16)19-14-6-8-25(23,24)10-14/h2-5,7,9,14H,6,8,10H2,1H3,(H,18,22)(H2,17,19,20,21)
InChIKeyNJZKPDLUMDRXJM-UHFFFAOYSA-N
XLogP1.78
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112921765
N-[3-[(1,1-dioxothiolan-3-yl)amino]phenyl]acetamide
CID 24704399
2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112895914
2-(3-acetamidoanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide
CID 109260824
1-[3-[[5-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112954905
4-N-(1,1-dioxothiolan-3-yl)-2-N-quinolin-8-ylpyrimidine-2,4-diamine
CID 112895930
2-N-(2,4-difluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112895932
methyl 3-[[4-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109309271
4-N-(1,1-dioxothian-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 80839228
N-[3-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112893767
N-[3-[[2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112903173
5-N-(1,1-dioxothiolan-3-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112954892

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide (CID 112895908) is N-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2nccc(NC3CCS(=O)(=O)C3)n2)c1.
What is the InChIKey of N-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide?
The InChIKey is NJZKPDLUMDRXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S/c1-11(22)18-12-3-2-4-13(9-12)20-16-17-7-5-15(21-16)19-14-6-8-25(23,24)10-14/h2-5,7,9,14H,6,8,10H2,1H3,(H,18,22)(H2,17,19,20,21).
What are the key properties of N-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide?
N-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 361.43 g/mol, XLogP of 1.78, 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]pyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 112895908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).