2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-(4-ethylphenyl)pyrimidine-2,4-diamine

C18H24N4O2S — CID 112897673

IUPAC2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-(4-ethylphenyl)pyrimidine-2,4-diamine
SMILESCCc1ccc(Nc2ccnc(N(CC)C3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C18H24N4O2S/c1-3-14-5-7-15(8-6-14)20-17-9-11-19-18(21-17)22(4-2)16-10-12-25(23,24)13-16/h5-9,11,16H,3-4,10,12-13H2,1-2H3,(H,19,20,21)
InChIKeyYZVSZHMWHKFVOF-UHFFFAOYSA-N
MW360.48 g/mol
LogP2.80
Rot. Bonds6

About 2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-(4-ethylphenyl)pyrimidine-2,4-diamine

2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-(4-ethylphenyl)pyrimidine-2,4-diamine (PubChem CID 112897673) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-(4-ethylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-(4-ethylphenyl)pyrimidine-2,4-diamine
PubChem CID112897673
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-(4-ethylphenyl)pyrimidine-2,4-diamine
SMILESCCc1ccc(Nc2ccnc(N(CC)C3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C18H24N4O2S/c1-3-14-5-7-15(8-6-14)20-17-9-11-19-18(21-17)22(4-2)16-10-12-25(23,24)13-16/h5-9,11,16H,3-4,10,12-13H2,1-2H3,(H,19,20,21)
InChIKeyYZVSZHMWHKFVOF-UHFFFAOYSA-N
XLogP2.80
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(3,4-difluorophenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 112897727
4-N-(2,6-diethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 112897679
4-N-(3-chloro-4-methoxyphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 112897694
4-N-cycloheptyl-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 112897653
3-N-(1,1-dioxothiolan-3-yl)-5-N-(4-ethylphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955236
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
methyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112956842
4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113193805
2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-[2-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 112894452
2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N,4-N-dipropylpyrimidine-2,4-diamine
CID 112897660
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109310101

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-(4-ethylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-(4-ethylphenyl)pyrimidine-2,4-diamine (CID 112897673) is 2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-(4-ethylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-(4-ethylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-(4-ethylphenyl)pyrimidine-2,4-diamine is CCc1ccc(Nc2ccnc(N(CC)C3CCS(=O)(=O)C3)n2)cc1.
What is the InChIKey of 2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-(4-ethylphenyl)pyrimidine-2,4-diamine?
The InChIKey is YZVSZHMWHKFVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-3-14-5-7-15(8-6-14)20-17-9-11-19-18(21-17)22(4-2)16-10-12-25(23,24)13-16/h5-9,11,16H,3-4,10,12-13H2,1-2H3,(H,19,20,21).
What are the key properties of 2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-(4-ethylphenyl)pyrimidine-2,4-diamine?
2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-(4-ethylphenyl)pyrimidine-2,4-diamine has a molecular weight of 360.48 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-(4-ethylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112897673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).