4-N-(3,4-difluorophenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine

C16H18F2N4O2S — CID 112897727

IUPAC4-N-(3,4-difluorophenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
SMILESCCN(c1nccc(Nc2ccc(F)c(F)c2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H18F2N4O2S/c1-2-22(12-6-8-25(23,24)10-12)16-19-7-5-15(21-16)20-11-3-4-13(17)14(18)9-11/h3-5,7,9,12H,2,6,8,10H2,1H3,(H,19,20,21)
InChIKeyRQKKKAUQUJXWLL-UHFFFAOYSA-N
MW368.41 g/mol
LogP2.51
Rot. Bonds5

About 4-N-(3,4-difluorophenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine

4-N-(3,4-difluorophenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine (PubChem CID 112897727) has the molecular formula C16H18F2N4O2S and a molecular weight of 368.41 g/mol. Its IUPAC name is 4-N-(3,4-difluorophenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3,4-difluorophenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
PubChem CID112897727
Molecular FormulaC16H18F2N4O2S
Molecular Weight368.41 g/mol
Exact Mass368.11
IUPAC Name4-N-(3,4-difluorophenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
SMILESCCN(c1nccc(Nc2ccc(F)c(F)c2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H18F2N4O2S/c1-2-22(12-6-8-25(23,24)10-12)16-19-7-5-15(21-16)20-11-3-4-13(17)14(18)9-11/h3-5,7,9,12H,2,6,8,10H2,1H3,(H,19,20,21)
InChIKeyRQKKKAUQUJXWLL-UHFFFAOYSA-N
XLogP2.51
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-N-(3,4-difluorophenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine with MolForge

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Related Compounds

2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-(4-ethylphenyl)pyrimidine-2,4-diamine
CID 112897673
4-N-(3-chloro-4-methoxyphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 112897694
4-N-(2,6-diethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 112897679
4-N-cycloheptyl-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 112897653
N-(3,4-difluorophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide
CID 109261795
2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-[2-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 112894452
2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112897612
2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112890540
4-N-(4-tert-butylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896200
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)pyrimidine-4-carboxamide
CID 109310102
4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113193805
N-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-3,4-difluorobenzamide
CID 113014143

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-difluorophenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3,4-difluorophenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine (CID 112897727) is 4-N-(3,4-difluorophenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3,4-difluorophenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3,4-difluorophenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine is CCN(c1nccc(Nc2ccc(F)c(F)c2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-N-(3,4-difluorophenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine?
The InChIKey is RQKKKAUQUJXWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O2S/c1-2-22(12-6-8-25(23,24)10-12)16-19-7-5-15(21-16)20-11-3-4-13(17)14(18)9-11/h3-5,7,9,12H,2,6,8,10H2,1H3,(H,19,20,21).
What are the key properties of 4-N-(3,4-difluorophenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine?
4-N-(3,4-difluorophenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine has a molecular weight of 368.41 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4-difluorophenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 112897727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).