methyl 8-cyclohexyl-2-[4-[2-(diethylamino)ethoxy]anilino]-N-ethenyl-4-methyl-7-oxopyrido[2,3-d]pyrimidine-6-carboximidothioate

C30H40N6O2S — CID 143442593

IUPACmethyl 8-cyclohexyl-2-[4-[2-(diethylamino)ethoxy]anilino]-N-ethenyl-4-methyl-7-oxopyrido[2,3-d]pyrimidine-6-carboximidothioate
SMILESC=C/N=C(\SC)c1cc2c(C)nc(Nc3ccc(OCCN(CC)CC)cc3)nc2n(C2CCCCC2)c1=O
InChIInChI=1S/C30H40N6O2S/c1-6-31-28(39-5)26-20-25-21(4)32-30(34-27(25)36(29(26)37)23-12-10-9-11-13-23)33-22-14-16-24(17-15-22)38-19-18-35(7-2)8-3/h6,14-17,20,23H,1,7-13,18-19H2,2-5H3,(H,32,33,34)/b31-28-
InChIKeyMIYDIBKJOGVRTG-PNOGMODKSA-N
MW548.76 g/mol
LogP6.32
Rot. Bonds11

About methyl 8-cyclohexyl-2-[4-[2-(diethylamino)ethoxy]anilino]-N-ethenyl-4-methyl-7-oxopyrido[2,3-d]pyrimidine-6-carboximidothioate

methyl 8-cyclohexyl-2-[4-[2-(diethylamino)ethoxy]anilino]-N-ethenyl-4-methyl-7-oxopyrido[2,3-d]pyrimidine-6-carboximidothioate (PubChem CID 143442593) has the molecular formula C30H40N6O2S and a molecular weight of 548.76 g/mol. Its IUPAC name is methyl 8-cyclohexyl-2-[4-[2-(diethylamino)ethoxy]anilino]-N-ethenyl-4-methyl-7-oxopyrido[2,3-d]pyrimidine-6-carboximidothioate.

Molecular Properties

Compound Namemethyl 8-cyclohexyl-2-[4-[2-(diethylamino)ethoxy]anilino]-N-ethenyl-4-methyl-7-oxopyrido[2,3-d]pyrimidine-6-carboximidothioate
PubChem CID143442593
Molecular FormulaC30H40N6O2S
Molecular Weight548.76 g/mol
Exact Mass548.29
IUPAC Namemethyl 8-cyclohexyl-2-[4-[2-(diethylamino)ethoxy]anilino]-N-ethenyl-4-methyl-7-oxopyrido[2,3-d]pyrimidine-6-carboximidothioate
SMILESC=C/N=C(\SC)c1cc2c(C)nc(Nc3ccc(OCCN(CC)CC)cc3)nc2n(C2CCCCC2)c1=O
InChIInChI=1S/C30H40N6O2S/c1-6-31-28(39-5)26-20-25-21(4)32-30(34-27(25)36(29(26)37)23-12-10-9-11-13-23)33-22-14-16-24(17-15-22)38-19-18-35(7-2)8-3/h6,14-17,20,23H,1,7-13,18-19H2,2-5H3,(H,32,33,34)/b31-28-
InChIKeyMIYDIBKJOGVRTG-PNOGMODKSA-N
XLogP6.32
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.76
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 8-cyclohexyl-2-[4-[2-(diethylamino)ethoxy]anilino]-N-ethenyl-4-methyl-7-oxopyrido[2,3-d]pyrimidine-6-carboximidothioate?
The IUPAC name of methyl 8-cyclohexyl-2-[4-[2-(diethylamino)ethoxy]anilino]-N-ethenyl-4-methyl-7-oxopyrido[2,3-d]pyrimidine-6-carboximidothioate (CID 143442593) is methyl 8-cyclohexyl-2-[4-[2-(diethylamino)ethoxy]anilino]-N-ethenyl-4-methyl-7-oxopyrido[2,3-d]pyrimidine-6-carboximidothioate.
What is the SMILES notation for methyl 8-cyclohexyl-2-[4-[2-(diethylamino)ethoxy]anilino]-N-ethenyl-4-methyl-7-oxopyrido[2,3-d]pyrimidine-6-carboximidothioate?
The canonical SMILES for methyl 8-cyclohexyl-2-[4-[2-(diethylamino)ethoxy]anilino]-N-ethenyl-4-methyl-7-oxopyrido[2,3-d]pyrimidine-6-carboximidothioate is C=C/N=C(\SC)c1cc2c(C)nc(Nc3ccc(OCCN(CC)CC)cc3)nc2n(C2CCCCC2)c1=O.
What is the InChIKey of methyl 8-cyclohexyl-2-[4-[2-(diethylamino)ethoxy]anilino]-N-ethenyl-4-methyl-7-oxopyrido[2,3-d]pyrimidine-6-carboximidothioate?
The InChIKey is MIYDIBKJOGVRTG-PNOGMODKSA-N. The full InChI is InChI=1S/C30H40N6O2S/c1-6-31-28(39-5)26-20-25-21(4)32-30(34-27(25)36(29(26)37)23-12-10-9-11-13-23)33-22-14-16-24(17-15-22)38-19-18-35(7-2)8-3/h6,14-17,20,23H,1,7-13,18-19H2,2-5H3,(H,32,33,34)/b31-28-.
What are the key properties of methyl 8-cyclohexyl-2-[4-[2-(diethylamino)ethoxy]anilino]-N-ethenyl-4-methyl-7-oxopyrido[2,3-d]pyrimidine-6-carboximidothioate?
methyl 8-cyclohexyl-2-[4-[2-(diethylamino)ethoxy]anilino]-N-ethenyl-4-methyl-7-oxopyrido[2,3-d]pyrimidine-6-carboximidothioate has a molecular weight of 548.76 g/mol, XLogP of 6.32, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-cyclohexyl-2-[4-[2-(diethylamino)ethoxy]anilino]-N-ethenyl-4-methyl-7-oxopyrido[2,3-d]pyrimidine-6-carboximidothioate is sourced from PubChem (CID 143442593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).