4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxy-N-methylaniline;[4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxyphenyl] trifluoromethanesulfonate;methanamine

C33H37F3N8O5S3 — CID 159682710

IUPAC4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxy-N-methylaniline;[4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxyphenyl] trifluoromethanesulfonate;methanamine
SMILESCCSc1nc(-c2ccc(NC)c(OC)c2)cc2nccn12.CCSc1nc(-c2ccc(OS(=O)(=O)C(F)(F)F)c(OC)c2)cc2nccn12.CN
InChIInChI=1S/C16H14F3N3O4S2.C16H18N4OS.CH5N/c1-3-27-15-21-11(9-14-20-6-7-22(14)15)10-4-5-12(13(8-10)25-2)26-28(23,24)16(17,18)19;1-4-22-16-19-13(10-15-18-7-8-20(15)16)11-5-6-12(17-2)14(9-11)21-3;1-2/h4-9H,3H2,1-2H3;5-10,17H,4H2,1-3H3;2H2,1H3
InChIKeyMVKCLNQNETXKNT-UHFFFAOYSA-N
MW778.90 g/mol
LogP6.88
Rot. Bonds11

About 4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxy-N-methylaniline;[4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxyphenyl] trifluoromethanesulfonate;methanamine

4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxy-N-methylaniline;[4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxyphenyl] trifluoromethanesulfonate;methanamine (PubChem CID 159682710) has the molecular formula C33H37F3N8O5S3 and a molecular weight of 778.90 g/mol. Its IUPAC name is 4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxy-N-methylaniline;[4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxyphenyl] trifluoromethanesulfonate;methanamine.

Molecular Properties

Compound Name4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxy-N-methylaniline;[4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxyphenyl] trifluoromethanesulfonate;methanamine
PubChem CID159682710
Molecular FormulaC33H37F3N8O5S3
Molecular Weight778.90 g/mol
Exact Mass778.20
IUPAC Name4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxy-N-methylaniline;[4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxyphenyl] trifluoromethanesulfonate;methanamine
SMILESCCSc1nc(-c2ccc(NC)c(OC)c2)cc2nccn12.CCSc1nc(-c2ccc(OS(=O)(=O)C(F)(F)F)c(OC)c2)cc2nccn12.CN
InChIInChI=1S/C16H14F3N3O4S2.C16H18N4OS.CH5N/c1-3-27-15-21-11(9-14-20-6-7-22(14)15)10-4-5-12(13(8-10)25-2)26-28(23,24)16(17,18)19;1-4-22-16-19-13(10-15-18-7-8-20(15)16)11-5-6-12(17-2)14(9-11)21-3;1-2/h4-9H,3H2,1-2H3;5-10,17H,4H2,1-3H3;2H2,1H3
InChIKeyMVKCLNQNETXKNT-UHFFFAOYSA-N
XLogP6.88
TPSA160.26 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.90
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

5-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxy-N-methylaniline
CID 20806074
4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxybenzenesulfonamide
CID 20805877
[4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxyphenyl] 2-methylpropanoate
CID 20805884
4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxybenzenesulfonyl chloride
CID 22386549
7-(3,4-diethoxyphenyl)-5-ethylsulfanylimidazo[1,2-c]pyrimidine
CID 22386542
4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxy-N,N-dimethylaniline
CID 20805883
N-[5-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxyphenyl]-N',N'-dimethylpropane-1,3-diamine
CID 20806175
N-[5-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxyphenyl]-N',N'-dimethylbutane-1,4-diamine
CID 20806173
7-[3,4-bis(2-ethoxyethoxy)phenyl]-5-ethylsulfanylimidazo[1,2-c]pyrimidine
CID 20805892
2-[4-[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]sulfanylphenyl]sulfanylacetic acid
CID 20805767
7-[4-(2-chloroethoxy)-3-methoxyphenyl]-5-ethylsulfanylimidazo[1,2-c]pyrimidine;4-[2-[4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxyphenoxy]ethyl]morpholine
CID 158602757
4-[3-[5-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxyphenoxy]propyl]morpholine
CID 20805814

Frequently Asked Questions

What is the IUPAC name of 4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxy-N-methylaniline;[4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxyphenyl] trifluoromethanesulfonate;methanamine?
The IUPAC name of 4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxy-N-methylaniline;[4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxyphenyl] trifluoromethanesulfonate;methanamine (CID 159682710) is 4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxy-N-methylaniline;[4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxyphenyl] trifluoromethanesulfonate;methanamine.
What is the SMILES notation for 4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxy-N-methylaniline;[4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxyphenyl] trifluoromethanesulfonate;methanamine?
The canonical SMILES for 4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxy-N-methylaniline;[4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxyphenyl] trifluoromethanesulfonate;methanamine is CCSc1nc(-c2ccc(NC)c(OC)c2)cc2nccn12.CCSc1nc(-c2ccc(OS(=O)(=O)C(F)(F)F)c(OC)c2)cc2nccn12.CN.
What is the InChIKey of 4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxy-N-methylaniline;[4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxyphenyl] trifluoromethanesulfonate;methanamine?
The InChIKey is MVKCLNQNETXKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O4S2.C16H18N4OS.CH5N/c1-3-27-15-21-11(9-14-20-6-7-22(14)15)10-4-5-12(13(8-10)25-2)26-28(23,24)16(17,18)19;1-4-22-16-19-13(10-15-18-7-8-20(15)16)11-5-6-12(17-2)14(9-11)21-3;1-2/h4-9H,3H2,1-2H3;5-10,17H,4H2,1-3H3;2H2,1H3.
What are the key properties of 4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxy-N-methylaniline;[4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxyphenyl] trifluoromethanesulfonate;methanamine?
4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxy-N-methylaniline;[4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxyphenyl] trifluoromethanesulfonate;methanamine has a molecular weight of 778.90 g/mol, XLogP of 6.88, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxy-N-methylaniline;[4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxyphenyl] trifluoromethanesulfonate;methanamine is sourced from PubChem (CID 159682710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).