2-[1-[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

C20H18ClF3N6O3S — CID 139564845

IUPAC2-[1-[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESCC(NC(=O)c1ncnc(NCCO)c1Cl)c1ncc(C(=O)Nc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C20H18ClF3N6O3S/c1-10(29-18(33)15-14(21)16(25-5-6-31)28-9-27-15)19-26-8-13(34-19)17(32)30-12-4-2-3-11(7-12)20(22,23)24/h2-4,7-10,31H,5-6H2,1H3,(H,29,33)(H,30,32)(H,25,27,28)
InChIKeyBVWDQVXAPQVRQK-UHFFFAOYSA-N
MW514.92 g/mol
LogP3.75
Rot. Bonds8

About 2-[1-[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

2-[1-[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 139564845) has the molecular formula C20H18ClF3N6O3S and a molecular weight of 514.92 g/mol. Its IUPAC name is 2-[1-[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[1-[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
PubChem CID139564845
Molecular FormulaC20H18ClF3N6O3S
Molecular Weight514.92 g/mol
Exact Mass514.08
IUPAC Name2-[1-[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESCC(NC(=O)c1ncnc(NCCO)c1Cl)c1ncc(C(=O)Nc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C20H18ClF3N6O3S/c1-10(29-18(33)15-14(21)16(25-5-6-31)28-9-27-15)19-26-8-13(34-19)17(32)30-12-4-2-3-11(7-12)20(22,23)24/h2-4,7-10,31H,5-6H2,1H3,(H,29,33)(H,30,32)(H,25,27,28)
InChIKeyBVWDQVXAPQVRQK-UHFFFAOYSA-N
XLogP3.75
TPSA129.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.92
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 89436909
N-(5-tert-butyl-6-chloropyridazin-3-yl)-2-[4-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
CID 147065984
2-[1-[(6-amino-5-chloropyrimidin-4-yl)methoxymethylamino]ethyl]-N-(3-tert-butylphenyl)-1,3-thiazole-5-carboxamide
CID 126513506
2-[(1R)-1-[[5-chloro-6-(pyridin-1-ium-4-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboximidate
CID 162565206
2-amino-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 141271063
2-[1-[[5-chloro-6-[methyl(pyridin-3-yl)amino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
CID 129199302
4-(2-hydroxyethylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 53345425
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1S)-1-[(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25151251
4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-ethylpyrimidine-4,6-dicarboxamide
CID 76568912
2-[4-(6-amino-5-bromopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 148966005
2-[1-[[[5-chloro-6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-methoxymethyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
CID 162600545
N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(pyrimidine-4-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 139564794

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[1-[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (CID 139564845) is 2-[1-[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[1-[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[1-[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is CC(NC(=O)c1ncnc(NCCO)c1Cl)c1ncc(C(=O)Nc2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of 2-[1-[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is BVWDQVXAPQVRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N6O3S/c1-10(29-18(33)15-14(21)16(25-5-6-31)28-9-27-15)19-26-8-13(34-19)17(32)30-12-4-2-3-11(7-12)20(22,23)24/h2-4,7-10,31H,5-6H2,1H3,(H,29,33)(H,30,32)(H,25,27,28).
What are the key properties of 2-[1-[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
2-[1-[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 514.92 g/mol, XLogP of 3.75, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 139564845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).