N-(4-carbamimidoylphenyl)-4-(trifluoromethyl)-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidine-5-carboxamide

C23H15F6N7OS — CID 11599252

IUPACN-(4-carbamimidoylphenyl)-4-(trifluoromethyl)-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidine-5-carboxamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cnc(Nc3nc(-c4cccc(C(F)(F)F)c4)cs3)nc2C(F)(F)F)cc1
InChIInChI=1S/C23H15F6N7OS/c24-22(25,26)13-3-1-2-12(8-13)16-10-38-21(34-16)36-20-32-9-15(17(35-20)23(27,28)29)19(37)33-14-6-4-11(5-7-14)18(30)31/h1-10H,(H3,30,31)(H,33,37)(H,32,34,35,36)
InChIKeyMNYQKGQBOWDKKL-UHFFFAOYSA-N
MW551.48 g/mol
LogP5.92
Rot. Bonds6

About N-(4-carbamimidoylphenyl)-4-(trifluoromethyl)-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidine-5-carboxamide

N-(4-carbamimidoylphenyl)-4-(trifluoromethyl)-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidine-5-carboxamide (PubChem CID 11599252) has the molecular formula C23H15F6N7OS and a molecular weight of 551.48 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-4-(trifluoromethyl)-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-carbamimidoylphenyl)-4-(trifluoromethyl)-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidine-5-carboxamide
PubChem CID11599252
Molecular FormulaC23H15F6N7OS
Molecular Weight551.48 g/mol
Exact Mass551.10
IUPAC NameN-(4-carbamimidoylphenyl)-4-(trifluoromethyl)-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidine-5-carboxamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cnc(Nc3nc(-c4cccc(C(F)(F)F)c4)cs3)nc2C(F)(F)F)cc1
InChIInChI=1S/C23H15F6N7OS/c24-22(25,26)13-3-1-2-12(8-13)16-10-38-21(34-16)36-20-32-9-15(17(35-20)23(27,28)29)19(37)33-14-6-4-11(5-7-14)18(30)31/h1-10H,(H3,30,31)(H,33,37)(H,32,34,35,36)
InChIKeyMNYQKGQBOWDKKL-UHFFFAOYSA-N
XLogP5.92
TPSA129.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.48
LogP ≤ 55.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 N-(4-carbamimidoylphenyl)-4-(trifluoromethyl)-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of N-(4-carbamimidoylphenyl)-4-(trifluoromethyl)-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidine-5-carboxamide (CID 11599252) is N-(4-carbamimidoylphenyl)-4-(trifluoromethyl)-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-carbamimidoylphenyl)-4-(trifluoromethyl)-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(4-carbamimidoylphenyl)-4-(trifluoromethyl)-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidine-5-carboxamide is [H]/N=C(\N)c1ccc(NC(=O)c2cnc(Nc3nc(-c4cccc(C(F)(F)F)c4)cs3)nc2C(F)(F)F)cc1.
What is the InChIKey of N-(4-carbamimidoylphenyl)-4-(trifluoromethyl)-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is MNYQKGQBOWDKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F6N7OS/c24-22(25,26)13-3-1-2-12(8-13)16-10-38-21(34-16)36-20-32-9-15(17(35-20)23(27,28)29)19(37)33-14-6-4-11(5-7-14)18(30)31/h1-10H,(H3,30,31)(H,33,37)(H,32,34,35,36).
What are the key properties of N-(4-carbamimidoylphenyl)-4-(trifluoromethyl)-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidine-5-carboxamide?
N-(4-carbamimidoylphenyl)-4-(trifluoromethyl)-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 551.48 g/mol, XLogP of 5.92, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamimidoylphenyl)-4-(trifluoromethyl)-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 11599252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).