6-N-(3-chlorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine

C17H21ClN4O2S — CID 112875162

IUPAC6-N-(3-chlorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine
SMILESCCN(c1cc(Nc2cccc(Cl)c2)nc(C)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21ClN4O2S/c1-3-22(15-7-8-25(23,24)11-15)17-10-16(19-12(2)20-17)21-14-6-4-5-13(18)9-14/h4-6,9-10,15H,3,7-8,11H2,1-2H3,(H,19,20,21)
InChIKeySHBBXQYHSLSYNZ-UHFFFAOYSA-N
MW380.90 g/mol
LogP3.20
Rot. Bonds5

About 6-N-(3-chlorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine

6-N-(3-chlorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine (PubChem CID 112875162) has the molecular formula C17H21ClN4O2S and a molecular weight of 380.90 g/mol. Its IUPAC name is 6-N-(3-chlorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(3-chlorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine
PubChem CID112875162
Molecular FormulaC17H21ClN4O2S
Molecular Weight380.90 g/mol
Exact Mass380.11
IUPAC Name6-N-(3-chlorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine
SMILESCCN(c1cc(Nc2cccc(Cl)c2)nc(C)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21ClN4O2S/c1-3-22(15-7-8-25(23,24)11-15)17-10-16(19-12(2)20-17)21-14-6-4-5-13(18)9-14/h4-6,9-10,15H,3,7-8,11H2,1-2H3,(H,19,20,21)
InChIKeySHBBXQYHSLSYNZ-UHFFFAOYSA-N
XLogP3.20
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-N-(3-chlorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine with MolForge

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Related Compounds

4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-ethoxyphenyl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 112875173
2-N-(3-chlorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112897606
6-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 112869021
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methyl-6-N-propylpyrimidine-4,6-diamine
CID 112867221
N-(3-chlorophenyl)-6-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridazine-3-carboxamide
CID 109123676
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-N-(furan-2-ylmethyl)-2-methylpyrimidine-4,6-diamine
CID 112871349
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 112923047
4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 112874600
2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 112923076
4-N-(5-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 112923135
4-N-(1,1-dioxothiolan-3-yl)-6-N-(2-ethylphenyl)-4-N,2-dimethylpyrimidine-4,6-diamine
CID 112874610
4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-ethoxyphenyl)-4-N-ethylpyrimidine-4,6-diamine
CID 112862817

Frequently Asked Questions

What is the IUPAC name of 6-N-(3-chlorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(3-chlorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine (CID 112875162) is 6-N-(3-chlorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(3-chlorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(3-chlorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine is CCN(c1cc(Nc2cccc(Cl)c2)nc(C)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 6-N-(3-chlorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine?
The InChIKey is SHBBXQYHSLSYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2S/c1-3-22(15-7-8-25(23,24)11-15)17-10-16(19-12(2)20-17)21-14-6-4-5-13(18)9-14/h4-6,9-10,15H,3,7-8,11H2,1-2H3,(H,19,20,21).
What are the key properties of 6-N-(3-chlorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine?
6-N-(3-chlorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine has a molecular weight of 380.90 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-chlorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 112875162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).