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

C20H28N4O2S — CID 112862796

IUPAC6-N-(2,6-diethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
SMILESCCc1cccc(CC)c1Nc1cc(N(CC)C2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C20H28N4O2S/c1-4-15-8-7-9-16(5-2)20(15)23-18-12-19(22-14-21-18)24(6-3)17-10-11-27(25,26)13-17/h7-9,12,14,17H,4-6,10-11,13H2,1-3H3,(H,21,22,23)
InChIKeyPKHHLGKMSBYXDD-UHFFFAOYSA-N
MW388.54 g/mol
LogP3.36
Rot. Bonds7

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

6-N-(2,6-diethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine (PubChem CID 112862796) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 6-N-(2,6-diethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2,6-diethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
PubChem CID112862796
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name6-N-(2,6-diethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
SMILESCCc1cccc(CC)c1Nc1cc(N(CC)C2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C20H28N4O2S/c1-4-15-8-7-9-16(5-2)20(15)23-18-12-19(22-14-21-18)24(6-3)17-10-11-27(25,26)13-17/h7-9,12,14,17H,4-6,10-11,13H2,1-3H3,(H,21,22,23)
InChIKeyPKHHLGKMSBYXDD-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 6-N-(2,6-diethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine with MolForge

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Related Compounds

6-N-(2-chloro-4,6-dimethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
CID 112862810
4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-ethoxyphenyl)-4-N-ethylpyrimidine-4,6-diamine
CID 112862817
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-N-(2-methoxyphenyl)pyrimidine-4,6-diamine
CID 112862813
4-N-(2,6-diethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 112897679
6-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
CID 112862806
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-N-(1-phenylethyl)pyrimidine-4,6-diamine
CID 112859308
6-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
CID 112857759
N-(2,6-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-4-carboxamide
CID 109352658
6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-propan-2-ylpyrimidine-4-carboxamide
CID 109338884
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-piperidin-1-ylpyrimidin-4-amine
CID 112856051
N-tert-butyl-6-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-4-carboxamide
CID 109352639
6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N,N-dipropylpyrimidine-4-carboxamide
CID 109352646

Frequently Asked Questions

What is the IUPAC name of 6-N-(2,6-diethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2,6-diethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine (CID 112862796) is 6-N-(2,6-diethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(2,6-diethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2,6-diethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine is CCc1cccc(CC)c1Nc1cc(N(CC)C2CCS(=O)(=O)C2)ncn1.
What is the InChIKey of 6-N-(2,6-diethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine?
The InChIKey is PKHHLGKMSBYXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-4-15-8-7-9-16(5-2)20(15)23-18-12-19(22-14-21-18)24(6-3)17-10-11-27(25,26)13-17/h7-9,12,14,17H,4-6,10-11,13H2,1-3H3,(H,21,22,23).
What are the key properties of 6-N-(2,6-diethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine?
6-N-(2,6-diethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-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 6-N-(2,6-diethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine is sourced from PubChem (CID 112862796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).