4-N-(2,6-diethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine

C20H28N4O2S — CID 112897679

IUPAC4-N-(2,6-diethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
SMILESCCc1cccc(CC)c1Nc1ccnc(N(CC)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C20H28N4O2S/c1-4-15-8-7-9-16(5-2)19(15)22-18-10-12-21-20(23-18)24(6-3)17-11-13-27(25,26)14-17/h7-10,12,17H,4-6,11,13-14H2,1-3H3,(H,21,22,23)
InChIKeyMFSHUEQMPOADPJ-UHFFFAOYSA-N
MW388.54 g/mol
LogP3.36
Rot. Bonds7

About 4-N-(2,6-diethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine

4-N-(2,6-diethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine (PubChem CID 112897679) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 4-N-(2,6-diethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,6-diethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
PubChem CID112897679
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name4-N-(2,6-diethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
SMILESCCc1cccc(CC)c1Nc1ccnc(N(CC)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C20H28N4O2S/c1-4-15-8-7-9-16(5-2)19(15)22-18-10-12-21-20(23-18)24(6-3)17-11-13-27(25,26)14-17/h7-10,12,17H,4-6,11,13-14H2,1-3H3,(H,21,22,23)
InChIKeyMFSHUEQMPOADPJ-UHFFFAOYSA-N
XLogP3.36
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-N-(2,6-diethylphenyl)-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
6-N-(2,6-diethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
CID 112862796
4-N-cycloheptyl-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 112897653
4-N-(3,4-difluorophenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 112897727
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-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112890540
4-N-(3-chloro-4-methoxyphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 112897694
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-propylpyrimidine-4-carboxamide
CID 109294980
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)pyrimidine-4-carboxamide
CID 109310102
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109307875
3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112956789

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,6-diethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2,6-diethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine (CID 112897679) is 4-N-(2,6-diethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2,6-diethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2,6-diethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine is CCc1cccc(CC)c1Nc1ccnc(N(CC)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 4-N-(2,6-diethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine?
The InChIKey is MFSHUEQMPOADPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-4-15-8-7-9-16(5-2)19(15)22-18-10-12-21-20(23-18)24(6-3)17-11-13-27(25,26)14-17/h7-10,12,17H,4-6,11,13-14H2,1-3H3,(H,21,22,23).
What are the key properties of 4-N-(2,6-diethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine?
4-N-(2,6-diethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine has a molecular weight of 388.54 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,6-diethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 112897679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).