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

C18H23ClN4O2S — CID 112862810

IUPAC6-N-(2-chloro-4,6-dimethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
SMILESCCN(c1cc(Nc2c(C)cc(C)cc2Cl)ncn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H23ClN4O2S/c1-4-23(14-5-6-26(24,25)10-14)17-9-16(20-11-21-17)22-18-13(3)7-12(2)8-15(18)19/h7-9,11,14H,4-6,10H2,1-3H3,(H,20,21,22)
InChIKeyJFPNOYGRPQWUGZ-UHFFFAOYSA-N
MW394.93 g/mol
LogP3.50
Rot. Bonds5

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

6-N-(2-chloro-4,6-dimethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine (PubChem CID 112862810) has the molecular formula C18H23ClN4O2S and a molecular weight of 394.93 g/mol. Its IUPAC name is 6-N-(2-chloro-4,6-dimethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2-chloro-4,6-dimethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
PubChem CID112862810
Molecular FormulaC18H23ClN4O2S
Molecular Weight394.93 g/mol
Exact Mass394.12
IUPAC Name6-N-(2-chloro-4,6-dimethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
SMILESCCN(c1cc(Nc2c(C)cc(C)cc2Cl)ncn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H23ClN4O2S/c1-4-23(14-5-6-26(24,25)10-14)17-9-16(20-11-21-17)22-18-13(3)7-12(2)8-15(18)19/h7-9,11,14H,4-6,10H2,1-3H3,(H,20,21,22)
InChIKeyJFPNOYGRPQWUGZ-UHFFFAOYSA-N
XLogP3.50
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.93
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-N-(2-chloro-4,6-dimethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine with MolForge

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Related Compounds

6-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
CID 112862806
6-N-(2,6-diethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
CID 112862796
3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine
CID 112956738
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
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
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-N-(1-phenylethyl)pyrimidine-4,6-diamine
CID 112859308
N-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-4-carboxamide
CID 109352655
6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine
CID 112862154
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-piperidin-1-ylpyrimidin-4-amine
CID 112856051
6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-propan-2-ylpyrimidine-4-carboxamide
CID 109338884

Frequently Asked Questions

What is the IUPAC name of 6-N-(2-chloro-4,6-dimethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2-chloro-4,6-dimethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine (CID 112862810) is 6-N-(2-chloro-4,6-dimethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(2-chloro-4,6-dimethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2-chloro-4,6-dimethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine is CCN(c1cc(Nc2c(C)cc(C)cc2Cl)ncn1)C1CCS(=O)(=O)C1.
What is the InChIKey of 6-N-(2-chloro-4,6-dimethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine?
The InChIKey is JFPNOYGRPQWUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O2S/c1-4-23(14-5-6-26(24,25)10-14)17-9-16(20-11-21-17)22-18-13(3)7-12(2)8-15(18)19/h7-9,11,14H,4-6,10H2,1-3H3,(H,20,21,22).
What are the key properties of 6-N-(2-chloro-4,6-dimethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine?
6-N-(2-chloro-4,6-dimethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine has a molecular weight of 394.93 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-chloro-4,6-dimethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine is sourced from PubChem (CID 112862810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).