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

C22H27FN8O2S — CID 87095615

IUPAC2,6-bis(dimethylamino)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylpyrimidine-4-carboxamide
SMILESCN(Cc1csc(NC(=O)NCc2cccc(F)c2)n1)C(=O)c1cc(N(C)C)nc(N(C)C)n1
InChIInChI=1S/C22H27FN8O2S/c1-29(2)18-10-17(26-20(27-18)30(3)4)19(32)31(5)12-16-13-34-22(25-16)28-21(33)24-11-14-7-6-8-15(23)9-14/h6-10,13H,11-12H2,1-5H3,(H2,24,25,28,33)
InChIKeyLPDHCCXEACYPJV-UHFFFAOYSA-N
MW486.58 g/mol
LogP2.80
Rot. Bonds8

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

2,6-bis(dimethylamino)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylpyrimidine-4-carboxamide (PubChem CID 87095615) has the molecular formula C22H27FN8O2S and a molecular weight of 486.58 g/mol. Its IUPAC name is 2,6-bis(dimethylamino)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2,6-bis(dimethylamino)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylpyrimidine-4-carboxamide
PubChem CID87095615
Molecular FormulaC22H27FN8O2S
Molecular Weight486.58 g/mol
Exact Mass486.20
IUPAC Name2,6-bis(dimethylamino)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylpyrimidine-4-carboxamide
SMILESCN(Cc1csc(NC(=O)NCc2cccc(F)c2)n1)C(=O)c1cc(N(C)C)nc(N(C)C)n1
InChIInChI=1S/C22H27FN8O2S/c1-29(2)18-10-17(26-20(27-18)30(3)4)19(32)31(5)12-16-13-34-22(25-16)28-21(33)24-11-14-7-6-8-15(23)9-14/h6-10,13H,11-12H2,1-5H3,(H2,24,25,28,33)
InChIKeyLPDHCCXEACYPJV-UHFFFAOYSA-N
XLogP2.80
TPSA106.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(dimethylamino)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylpyrimidine-4-carboxamide?
The IUPAC name of 2,6-bis(dimethylamino)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylpyrimidine-4-carboxamide (CID 87095615) is 2,6-bis(dimethylamino)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2,6-bis(dimethylamino)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2,6-bis(dimethylamino)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylpyrimidine-4-carboxamide is CN(Cc1csc(NC(=O)NCc2cccc(F)c2)n1)C(=O)c1cc(N(C)C)nc(N(C)C)n1.
What is the InChIKey of 2,6-bis(dimethylamino)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylpyrimidine-4-carboxamide?
The InChIKey is LPDHCCXEACYPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN8O2S/c1-29(2)18-10-17(26-20(27-18)30(3)4)19(32)31(5)12-16-13-34-22(25-16)28-21(33)24-11-14-7-6-8-15(23)9-14/h6-10,13H,11-12H2,1-5H3,(H2,24,25,28,33).
What are the key properties of 2,6-bis(dimethylamino)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylpyrimidine-4-carboxamide?
2,6-bis(dimethylamino)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylpyrimidine-4-carboxamide has a molecular weight of 486.58 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(dimethylamino)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 87095615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).