methyl 6-[5-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxylate

C19H14ClF3N8O2 — CID 174298372

IUPACmethyl 6-[5-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(-n2ncnc2C(C)Nc2ncnc3c(C(F)(F)F)cc(Cl)cc23)ncn1
InChIInChI=1S/C19H14ClF3N8O2/c1-9(17-28-8-29-31(17)14-5-13(18(32)33-2)24-6-25-14)30-16-11-3-10(20)4-12(19(21,22)23)15(11)26-7-27-16/h3-9H,1-2H3,(H,26,27,30)
InChIKeyJYMQJGDDZHYLNT-UHFFFAOYSA-N
MW478.82 g/mol
LogP3.63
Rot. Bonds5

About methyl 6-[5-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxylate

methyl 6-[5-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxylate (PubChem CID 174298372) has the molecular formula C19H14ClF3N8O2 and a molecular weight of 478.82 g/mol. Its IUPAC name is methyl 6-[5-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[5-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxylate
PubChem CID174298372
Molecular FormulaC19H14ClF3N8O2
Molecular Weight478.82 g/mol
Exact Mass478.09
IUPAC Namemethyl 6-[5-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(-n2ncnc2C(C)Nc2ncnc3c(C(F)(F)F)cc(Cl)cc23)ncn1
InChIInChI=1S/C19H14ClF3N8O2/c1-9(17-28-8-29-31(17)14-5-13(18(32)33-2)24-6-25-14)30-16-11-3-10(20)4-12(19(21,22)23)15(11)26-7-27-16/h3-9H,1-2H3,(H,26,27,30)
InChIKeyJYMQJGDDZHYLNT-UHFFFAOYSA-N
XLogP3.63
TPSA120.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.82
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 6-[5-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxylate with MolForge

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Related Compounds

6-[5-[(1S)-1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-methoxypyrimidine-4-carboxamide
CID 170633154
6-chloro-N-[(1S)-1-[2-(6-methylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-8-(trifluoromethyl)quinazolin-4-amine
CID 176683143
6-[5-[(1S)-1-[[6,8-bis(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxamide
CID 166568038
6-bromo-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-8-(trifluoromethyl)quinazolin-4-amine
CID 166567963
6-[5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 169318275
methyl 6-chloro-8-(trifluoromethyl)quinoline-2-carboxylate
CID 82250624
2-[3-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carbonitrile
CID 166541976
3-chloro-N-[1-(2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 155434448
6-[5-[(1S)-1-[[2-(trifluoromethoxy)pyridine-4-carbonyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 166838862
6-[5-[(1S)-1-[[[4-(difluoromethoxy)-6-(trifluoromethyl)-3-pyridinyl]-methylcarbamoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 170742465
methyl 5-chloro-3-[[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]amino]-1-benzothiophene-7-carboxylate
CID 167363508
tert-butyl 6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylate
CID 155221567

Frequently Asked Questions

What is the IUPAC name of methyl 6-[5-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-[5-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxylate (CID 174298372) is methyl 6-[5-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-[5-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-[5-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxylate is COC(=O)c1cc(-n2ncnc2C(C)Nc2ncnc3c(C(F)(F)F)cc(Cl)cc23)ncn1.
What is the InChIKey of methyl 6-[5-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxylate?
The InChIKey is JYMQJGDDZHYLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N8O2/c1-9(17-28-8-29-31(17)14-5-13(18(32)33-2)24-6-25-14)30-16-11-3-10(20)4-12(19(21,22)23)15(11)26-7-27-16/h3-9H,1-2H3,(H,26,27,30).
What are the key properties of methyl 6-[5-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxylate?
methyl 6-[5-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxylate has a molecular weight of 478.82 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[5-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxylate is sourced from PubChem (CID 174298372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).