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

C24H19ClF3N7O2S — CID 162565206

IUPAC2-[(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
SMILESCc1ccc(/N=C(\[O-])c2cnc([C@@H](C)NC(=O)c3ncnc(Nc4cc[nH+]cc4)c3Cl)s2)cc1C(F)(F)F
InChIInChI=1S/C24H19ClF3N7O2S/c1-12-3-4-15(9-16(12)24(26,27)28)35-21(36)17-10-30-23(38-17)13(2)33-22(37)19-18(25)20(32-11-31-19)34-14-5-7-29-8-6-14/h3-11,13H,1-2H3,(H,33,37)(H,35,36)(H,29,31,32,34)/t13-/m1/s1
InChIKeyLNARDQDSQBCQAD-CYBMUJFWSA-N
MW561.98 g/mol
LogP4.40
Rot. Bonds7

About 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

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 (PubChem CID 162565206) has the molecular formula C24H19ClF3N7O2S and a molecular weight of 561.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID162565206
Molecular FormulaC24H19ClF3N7O2S
Molecular Weight561.98 g/mol
Exact Mass561.10
IUPAC Name2-[(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
SMILESCc1ccc(/N=C(\[O-])c2cnc([C@@H](C)NC(=O)c3ncnc(Nc4cc[nH+]cc4)c3Cl)s2)cc1C(F)(F)F
InChIInChI=1S/C24H19ClF3N7O2S/c1-12-3-4-15(9-16(12)24(26,27)28)35-21(36)17-10-30-23(38-17)13(2)33-22(37)19-18(25)20(32-11-31-19)34-14-5-7-29-8-6-14/h3-11,13H,1-2H3,(H,33,37)(H,35,36)(H,29,31,32,34)/t13-/m1/s1
InChIKeyLNARDQDSQBCQAD-CYBMUJFWSA-N
XLogP4.40
TPSA129.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.98
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(/N=C(\[O-])c2cnc([C@@H](C)NC(=O)c3ncnc(Nc4cc[nH+]cc4)c3Cl)s2)cc1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is LNARDQDSQBCQAD-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H19ClF3N7O2S/c1-12-3-4-15(9-16(12)24(26,27)28)35-21(36)17-10-30-23(38-17)13(2)33-22(37)19-18(25)20(32-11-31-19)34-14-5-7-29-8-6-14/h3-11,13H,1-2H3,(H,33,37)(H,35,36)(H,29,31,32,34)/t13-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 561.98 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162565206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).