2-(3,5-dimethylanilino)-N-[(E)-pent-1-enyl]pyrimidine-4-carbothioamide;[1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol

C39H47N9OS2 — CID 142948271

IUPAC2-(3,5-dimethylanilino)-N-[(E)-pent-1-enyl]pyrimidine-4-carbothioamide;[1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol
SMILESCCC/C=C/NC(=S)c1ccnc(Nc2cc(C)cc(C)c2)n1.Cc1cc(C)cc(Nc2nccc(-c3ncc(CN4CCCC4CO)s3)n2)c1
InChIInChI=1S/C21H25N5OS.C18H22N4S/c1-14-8-15(2)10-16(9-14)24-21-22-6-5-19(25-21)20-23-11-18(28-20)12-26-7-3-4-17(26)13-27;1-4-5-6-8-19-17(23)16-7-9-20-18(22-16)21-15-11-13(2)10-14(3)12-15/h5-6,8-11,17,27H,3-4,7,12-13H2,1-2H3,(H,22,24,25);6-12H,4-5H2,1-3H3,(H,19,23)(H,20,21,22)/b;8-6+
InChIKeyNALBPZFOBPYZIU-ZQGZPJDTSA-N
MW722.00 g/mol
LogP8.33
Rot. Bonds12

About 2-(3,5-dimethylanilino)-N-[(E)-pent-1-enyl]pyrimidine-4-carbothioamide;[1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol

2-(3,5-dimethylanilino)-N-[(E)-pent-1-enyl]pyrimidine-4-carbothioamide;[1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol (PubChem CID 142948271) has the molecular formula C39H47N9OS2 and a molecular weight of 722.00 g/mol. Its IUPAC name is 2-(3,5-dimethylanilino)-N-[(E)-pent-1-enyl]pyrimidine-4-carbothioamide;[1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name2-(3,5-dimethylanilino)-N-[(E)-pent-1-enyl]pyrimidine-4-carbothioamide;[1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol
PubChem CID142948271
Molecular FormulaC39H47N9OS2
Molecular Weight722.00 g/mol
Exact Mass721.33
IUPAC Name2-(3,5-dimethylanilino)-N-[(E)-pent-1-enyl]pyrimidine-4-carbothioamide;[1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol
SMILESCCC/C=C/NC(=S)c1ccnc(Nc2cc(C)cc(C)c2)n1.Cc1cc(C)cc(Nc2nccc(-c3ncc(CN4CCCC4CO)s3)n2)c1
InChIInChI=1S/C21H25N5OS.C18H22N4S/c1-14-8-15(2)10-16(9-14)24-21-22-6-5-19(25-21)20-23-11-18(28-20)12-26-7-3-4-17(26)13-27;1-4-5-6-8-19-17(23)16-7-9-20-18(22-16)21-15-11-13(2)10-14(3)12-15/h5-6,8-11,17,27H,3-4,7,12-13H2,1-2H3,(H,22,24,25);6-12H,4-5H2,1-3H3,(H,19,23)(H,20,21,22)/b;8-6+
InChIKeyNALBPZFOBPYZIU-ZQGZPJDTSA-N
XLogP8.33
TPSA124.01 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.00
LogP ≤ 58.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-(3,5-dimethylanilino)-N-[(E)-pent-1-enyl]pyrimidine-4-carbothioamide;[1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol with MolForge

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Related Compounds

(2-(2-(3,5-Dimethylphenylamino)pyrimidin-4-yl)thiazol-5-yl)methanol
CID 11324412
(2-(2-(3,5-Dimethylphenylamino)pyrimidin-4-yl)thiazol-4-yl)methanol
CID 44590205
2-(2-(2-(3,5-Dimethylphenylamino)pyrimidin-4-yl)-4-methylthiazol-5-yl)ethanol
CID 44593470
[(2S)-1-[4-(4-methyl-2-naphthalen-2-yl-1,3-thiazol-5-yl)pyrimidin-2-yl]pyrrolidin-2-yl]methanol
CID 177655781
[(2R)-1-[4-(4-methyl-2-naphthalen-2-yl-1,3-thiazol-5-yl)pyrimidin-2-yl]pyrrolidin-2-yl]methanol
CID 177656692
1-[5-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol
CID 58456385
1-(2-Hydroxyethyl)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidin-3-ol
CID 67248145
1-(2-Fluorophenyl)-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol
CID 67249106
2-(Hydroxymethyl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propane-1,3-diol
CID 67249641
1-[5-[3-[(5-Fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol
CID 67250637
1,1-Difluoro-3-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propan-2-ol
CID 67257310
3-Methyl-1-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol
CID 67257602

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylanilino)-N-[(E)-pent-1-enyl]pyrimidine-4-carbothioamide;[1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol?
The IUPAC name of 2-(3,5-dimethylanilino)-N-[(E)-pent-1-enyl]pyrimidine-4-carbothioamide;[1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol (CID 142948271) is 2-(3,5-dimethylanilino)-N-[(E)-pent-1-enyl]pyrimidine-4-carbothioamide;[1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for 2-(3,5-dimethylanilino)-N-[(E)-pent-1-enyl]pyrimidine-4-carbothioamide;[1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for 2-(3,5-dimethylanilino)-N-[(E)-pent-1-enyl]pyrimidine-4-carbothioamide;[1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol is CCC/C=C/NC(=S)c1ccnc(Nc2cc(C)cc(C)c2)n1.Cc1cc(C)cc(Nc2nccc(-c3ncc(CN4CCCC4CO)s3)n2)c1.
What is the InChIKey of 2-(3,5-dimethylanilino)-N-[(E)-pent-1-enyl]pyrimidine-4-carbothioamide;[1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol?
The InChIKey is NALBPZFOBPYZIU-ZQGZPJDTSA-N. The full InChI is InChI=1S/C21H25N5OS.C18H22N4S/c1-14-8-15(2)10-16(9-14)24-21-22-6-5-19(25-21)20-23-11-18(28-20)12-26-7-3-4-17(26)13-27;1-4-5-6-8-19-17(23)16-7-9-20-18(22-16)21-15-11-13(2)10-14(3)12-15/h5-6,8-11,17,27H,3-4,7,12-13H2,1-2H3,(H,22,24,25);6-12H,4-5H2,1-3H3,(H,19,23)(H,20,21,22)/b;8-6+.
What are the key properties of 2-(3,5-dimethylanilino)-N-[(E)-pent-1-enyl]pyrimidine-4-carbothioamide;[1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol?
2-(3,5-dimethylanilino)-N-[(E)-pent-1-enyl]pyrimidine-4-carbothioamide;[1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol has a molecular weight of 722.00 g/mol, XLogP of 8.33, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylanilino)-N-[(E)-pent-1-enyl]pyrimidine-4-carbothioamide;[1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 142948271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).