ethanol;methyl 2-(3,5-dimethylanilino)-N-[1-(ethylamino)propan-2-yl]pyrimidine-4-carboximidothioate;N-methylethanamine

C24H42N6OS — CID 142948236

IUPACethanol;methyl 2-(3,5-dimethylanilino)-N-[1-(ethylamino)propan-2-yl]pyrimidine-4-carboximidothioate;N-methylethanamine
SMILESCCNC.CCNCC(C)/N=C(\SC)c1ccnc(Nc2cc(C)cc(C)c2)n1.CCO
InChIInChI=1S/C19H27N5S.C3H9N.C2H6O/c1-6-20-12-15(4)22-18(25-5)17-7-8-21-19(24-17)23-16-10-13(2)9-14(3)11-16;1-3-4-2;1-2-3/h7-11,15,20H,6,12H2,1-5H3,(H,21,23,24);4H,3H2,1-2H3;3H,2H2,1H3/b22-18-;;
InChIKeyKMNQOKGSIAQBCS-VCOKVDDTSA-N
MW462.71 g/mol
LogP4.17
Rot. Bonds8

About ethanol;methyl 2-(3,5-dimethylanilino)-N-[1-(ethylamino)propan-2-yl]pyrimidine-4-carboximidothioate;N-methylethanamine

ethanol;methyl 2-(3,5-dimethylanilino)-N-[1-(ethylamino)propan-2-yl]pyrimidine-4-carboximidothioate;N-methylethanamine (PubChem CID 142948236) has the molecular formula C24H42N6OS and a molecular weight of 462.71 g/mol. Its IUPAC name is ethanol;methyl 2-(3,5-dimethylanilino)-N-[1-(ethylamino)propan-2-yl]pyrimidine-4-carboximidothioate;N-methylethanamine.

Molecular Properties

Compound Nameethanol;methyl 2-(3,5-dimethylanilino)-N-[1-(ethylamino)propan-2-yl]pyrimidine-4-carboximidothioate;N-methylethanamine
PubChem CID142948236
Molecular FormulaC24H42N6OS
Molecular Weight462.71 g/mol
Exact Mass462.31
IUPAC Nameethanol;methyl 2-(3,5-dimethylanilino)-N-[1-(ethylamino)propan-2-yl]pyrimidine-4-carboximidothioate;N-methylethanamine
SMILESCCNC.CCNCC(C)/N=C(\SC)c1ccnc(Nc2cc(C)cc(C)c2)n1.CCO
InChIInChI=1S/C19H27N5S.C3H9N.C2H6O/c1-6-20-12-15(4)22-18(25-5)17-7-8-21-19(24-17)23-16-10-13(2)9-14(3)11-16;1-3-4-2;1-2-3/h7-11,15,20H,6,12H2,1-5H3,(H,21,23,24);4H,3H2,1-2H3;3H,2H2,1H3/b22-18-;;
InChIKeyKMNQOKGSIAQBCS-VCOKVDDTSA-N
XLogP4.17
TPSA94.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.71
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3,5-dimethylanilino)-N-[1-(ethylamino)propan-2-yl]pyrimidine-4-carboximidothioate
CID 142948237
2-(3,5-dimethylanilino)-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109314095
2-(3,5-dimethylanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
CID 109307649
ethyl 4-[[4-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109315230
2-N-(3,5-dimethylphenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881826
4-butan-2-yl-3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
CID 175710527
ethyl 4-[[2-(3,5-dimethylanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109310205
N-(3-bromo-5-methylphenyl)-4-methylpyrimidin-2-amine
CID 67249356
N-(3,4-difluorophenyl)-2-(3,5-dimethylanilino)pyrimidine-4-carboxamide
CID 109315178
N-(3,5-dimethylphenyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine
CID 58974728
N-(3,5-dimethylphenyl)-2-(2-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 109315206
N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethylanilino)pyrimidine-4-carboxamide
CID 109315158

Frequently Asked Questions

What is the IUPAC name of ethanol;methyl 2-(3,5-dimethylanilino)-N-[1-(ethylamino)propan-2-yl]pyrimidine-4-carboximidothioate;N-methylethanamine?
The IUPAC name of ethanol;methyl 2-(3,5-dimethylanilino)-N-[1-(ethylamino)propan-2-yl]pyrimidine-4-carboximidothioate;N-methylethanamine (CID 142948236) is ethanol;methyl 2-(3,5-dimethylanilino)-N-[1-(ethylamino)propan-2-yl]pyrimidine-4-carboximidothioate;N-methylethanamine.
What is the SMILES notation for ethanol;methyl 2-(3,5-dimethylanilino)-N-[1-(ethylamino)propan-2-yl]pyrimidine-4-carboximidothioate;N-methylethanamine?
The canonical SMILES for ethanol;methyl 2-(3,5-dimethylanilino)-N-[1-(ethylamino)propan-2-yl]pyrimidine-4-carboximidothioate;N-methylethanamine is CCNC.CCNCC(C)/N=C(\SC)c1ccnc(Nc2cc(C)cc(C)c2)n1.CCO.
What is the InChIKey of ethanol;methyl 2-(3,5-dimethylanilino)-N-[1-(ethylamino)propan-2-yl]pyrimidine-4-carboximidothioate;N-methylethanamine?
The InChIKey is KMNQOKGSIAQBCS-VCOKVDDTSA-N. The full InChI is InChI=1S/C19H27N5S.C3H9N.C2H6O/c1-6-20-12-15(4)22-18(25-5)17-7-8-21-19(24-17)23-16-10-13(2)9-14(3)11-16;1-3-4-2;1-2-3/h7-11,15,20H,6,12H2,1-5H3,(H,21,23,24);4H,3H2,1-2H3;3H,2H2,1H3/b22-18-;;.
What are the key properties of ethanol;methyl 2-(3,5-dimethylanilino)-N-[1-(ethylamino)propan-2-yl]pyrimidine-4-carboximidothioate;N-methylethanamine?
ethanol;methyl 2-(3,5-dimethylanilino)-N-[1-(ethylamino)propan-2-yl]pyrimidine-4-carboximidothioate;N-methylethanamine has a molecular weight of 462.71 g/mol, XLogP of 4.17, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;methyl 2-(3,5-dimethylanilino)-N-[1-(ethylamino)propan-2-yl]pyrimidine-4-carboximidothioate;N-methylethanamine is sourced from PubChem (CID 142948236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).