[2-(dimethylamino)-6-methylpyrimidin-4-yl] N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate

C21H24FN7O3S — CID 130221491

IUPAC[2-(dimethylamino)-6-methylpyrimidin-4-yl] N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate
SMILESCc1cc(OC(=O)N(C)Cc2csc(NC(=O)NCc3cccc(F)c3)n2)nc(N(C)C)n1
InChIInChI=1S/C21H24FN7O3S/c1-13-8-17(26-18(24-13)28(2)3)32-21(31)29(4)11-16-12-33-20(25-16)27-19(30)23-10-14-6-5-7-15(22)9-14/h5-9,12H,10-11H2,1-4H3,(H2,23,25,27,30)
InChIKeyJUCWKQGBSGTWFY-UHFFFAOYSA-N
MW473.53 g/mol
LogP3.40
Rot. Bonds7

About [2-(dimethylamino)-6-methylpyrimidin-4-yl] N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate

[2-(dimethylamino)-6-methylpyrimidin-4-yl] N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate (PubChem CID 130221491) has the molecular formula C21H24FN7O3S and a molecular weight of 473.53 g/mol. Its IUPAC name is [2-(dimethylamino)-6-methylpyrimidin-4-yl] N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Name[2-(dimethylamino)-6-methylpyrimidin-4-yl] N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate
PubChem CID130221491
Molecular FormulaC21H24FN7O3S
Molecular Weight473.53 g/mol
Exact Mass473.16
IUPAC Name[2-(dimethylamino)-6-methylpyrimidin-4-yl] N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate
SMILESCc1cc(OC(=O)N(C)Cc2csc(NC(=O)NCc3cccc(F)c3)n2)nc(N(C)C)n1
InChIInChI=1S/C21H24FN7O3S/c1-13-8-17(26-18(24-13)28(2)3)32-21(31)29(4)11-16-12-33-20(25-16)27-19(30)23-10-14-6-5-7-15(22)9-14/h5-9,12H,10-11H2,1-4H3,(H2,23,25,27,30)
InChIKeyJUCWKQGBSGTWFY-UHFFFAOYSA-N
XLogP3.40
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[amino(phenyl)methyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine
CID 46942797
4-[1-amino-2-(4-fluorophenyl)ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine
CID 46943562
4-(1-amino-2-phenylethyl)-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine
CID 49791228
2-(2-((4,6-dimethylpyrimidin-2-yl)amino)thiazol-4-yl)-N-(2-(trifluoromethoxy)benzyl)acetamide
CID 49677946
2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-{[4-(trifluoromethoxy)phenyl]methyl}-1,3-thiazole-4-carboxamide
CID 52417287
1-[[2-Ethyl-4-(trifluoromethyl)thiophen-3-yl]methyl]-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 20694158
tert-butyl (3R)-3-[[5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-2-methylsulfinylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 89554297
tert-butyl (3R)-3-[[5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-2-methylsulfanylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 89554301
(3R)-3-[[5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-2-methylsulfanylpyrimidin-4-yl]amino]piperidine-1-carboxylic acid
CID 117677556
Tert-butyl 3-[[5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-2-methylsulfanylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 123441853
(4-methylpyridazin-3-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate
CID 130221520
(4-methylpyrimidin-5-yl) N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate
CID 130221844

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-6-methylpyrimidin-4-yl] N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate?
The IUPAC name of [2-(dimethylamino)-6-methylpyrimidin-4-yl] N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate (CID 130221491) is [2-(dimethylamino)-6-methylpyrimidin-4-yl] N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for [2-(dimethylamino)-6-methylpyrimidin-4-yl] N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate?
The canonical SMILES for [2-(dimethylamino)-6-methylpyrimidin-4-yl] N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate is Cc1cc(OC(=O)N(C)Cc2csc(NC(=O)NCc3cccc(F)c3)n2)nc(N(C)C)n1.
What is the InChIKey of [2-(dimethylamino)-6-methylpyrimidin-4-yl] N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate?
The InChIKey is JUCWKQGBSGTWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O3S/c1-13-8-17(26-18(24-13)28(2)3)32-21(31)29(4)11-16-12-33-20(25-16)27-19(30)23-10-14-6-5-7-15(22)9-14/h5-9,12H,10-11H2,1-4H3,(H2,23,25,27,30).
What are the key properties of [2-(dimethylamino)-6-methylpyrimidin-4-yl] N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate?
[2-(dimethylamino)-6-methylpyrimidin-4-yl] N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate has a molecular weight of 473.53 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-6-methylpyrimidin-4-yl] N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 130221491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).