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

C21H24FN7O2S — CID 87095526

IUPAC2-(dimethylamino)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,6-dimethylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)N(C)Cc2csc(NC(=O)NCc3cccc(F)c3)n2)nc(N(C)C)n1
InChIInChI=1S/C21H24FN7O2S/c1-13-8-17(26-19(24-13)28(2)3)18(30)29(4)11-16-12-32-21(25-16)27-20(31)23-10-14-6-5-7-15(22)9-14/h5-9,12H,10-11H2,1-4H3,(H2,23,25,27,31)
InChIKeyQIIVBYAOUPSKAX-UHFFFAOYSA-N
MW457.54 g/mol
LogP3.04
Rot. Bonds7

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

2-(dimethylamino)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,6-dimethylpyrimidine-4-carboxamide (PubChem CID 87095526) has the molecular formula C21H24FN7O2S and a molecular weight of 457.54 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,6-dimethylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,6-dimethylpyrimidine-4-carboxamide
PubChem CID87095526
Molecular FormulaC21H24FN7O2S
Molecular Weight457.54 g/mol
Exact Mass457.17
IUPAC Name2-(dimethylamino)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,6-dimethylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)N(C)Cc2csc(NC(=O)NCc3cccc(F)c3)n2)nc(N(C)C)n1
InChIInChI=1S/C21H24FN7O2S/c1-13-8-17(26-19(24-13)28(2)3)18(30)29(4)11-16-12-32-21(25-16)27-20(31)23-10-14-6-5-7-15(22)9-14/h5-9,12H,10-11H2,1-4H3,(H2,23,25,27,31)
InChIKeyQIIVBYAOUPSKAX-UHFFFAOYSA-N
XLogP3.04
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,6-dimethylpyrimidine-4-carboxamide?
The IUPAC name of 2-(dimethylamino)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,6-dimethylpyrimidine-4-carboxamide (CID 87095526) is 2-(dimethylamino)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,6-dimethylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(dimethylamino)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,6-dimethylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(dimethylamino)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,6-dimethylpyrimidine-4-carboxamide is Cc1cc(C(=O)N(C)Cc2csc(NC(=O)NCc3cccc(F)c3)n2)nc(N(C)C)n1.
What is the InChIKey of 2-(dimethylamino)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,6-dimethylpyrimidine-4-carboxamide?
The InChIKey is QIIVBYAOUPSKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O2S/c1-13-8-17(26-19(24-13)28(2)3)18(30)29(4)11-16-12-32-21(25-16)27-20(31)23-10-14-6-5-7-15(22)9-14/h5-9,12H,10-11H2,1-4H3,(H2,23,25,27,31).
What are the key properties of 2-(dimethylamino)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,6-dimethylpyrimidine-4-carboxamide?
2-(dimethylamino)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,6-dimethylpyrimidine-4-carboxamide has a molecular weight of 457.54 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,6-dimethylpyrimidine-4-carboxamide is sourced from PubChem (CID 87095526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).