6-[5-[(1S)-1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-methoxypyrimidine-4-carboxamide

C19H15ClF3N9O2 — CID 170633154

IUPAC6-[5-[(1S)-1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-methoxypyrimidine-4-carboxamide
SMILESCONC(=O)c1cc(-n2ncnc2[C@H](C)Nc2ncnc3c(C(F)(F)F)cc(Cl)cc23)ncn1
InChIInChI=1S/C19H15ClF3N9O2/c1-9(17-28-8-29-32(17)14-5-13(24-6-25-14)18(33)31-34-2)30-16-11-3-10(20)4-12(19(21,22)23)15(11)26-7-27-16/h3-9H,1-2H3,(H,31,33)(H,26,27,30)/t9-/m0/s1
InChIKeyUJXYPHDHOCLAAF-VIFPVBQESA-N
MW493.84 g/mol
LogP3.14
Rot. Bonds6

About 6-[5-[(1S)-1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-methoxypyrimidine-4-carboxamide

6-[5-[(1S)-1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-methoxypyrimidine-4-carboxamide (PubChem CID 170633154) has the molecular formula C19H15ClF3N9O2 and a molecular weight of 493.84 g/mol. Its IUPAC name is 6-[5-[(1S)-1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-methoxypyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[5-[(1S)-1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-methoxypyrimidine-4-carboxamide
PubChem CID170633154
Molecular FormulaC19H15ClF3N9O2
Molecular Weight493.84 g/mol
Exact Mass493.10
IUPAC Name6-[5-[(1S)-1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-methoxypyrimidine-4-carboxamide
SMILESCONC(=O)c1cc(-n2ncnc2[C@H](C)Nc2ncnc3c(C(F)(F)F)cc(Cl)cc23)ncn1
InChIInChI=1S/C19H15ClF3N9O2/c1-9(17-28-8-29-32(17)14-5-13(24-6-25-14)18(33)31-34-2)30-16-11-3-10(20)4-12(19(21,22)23)15(11)26-7-27-16/h3-9H,1-2H3,(H,31,33)(H,26,27,30)/t9-/m0/s1
InChIKeyUJXYPHDHOCLAAF-VIFPVBQESA-N
XLogP3.14
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.84
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[5-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxylate
CID 174298372
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-[[2-(trifluoromethoxy)pyridine-4-carbonyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 166838862
6-[5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 169318275
[(1S)-1-[2-[6-(methylcarbamoyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium chloride
CID 176917554
6-[5-[(1S)-1-[[[4-(difluoromethoxy)-6-(trifluoromethyl)-3-pyridinyl]-methylcarbamoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 170742465
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
4-(5-propan-2-yl-1,2,4-triazol-1-yl)-6-prop-1-en-2-ylpyrimidine
CID 178027940
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 6-[5-[(1S)-1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-methoxypyrimidine-4-carboxamide?
The IUPAC name of 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) is 6-[5-[(1S)-1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-methoxypyrimidine-4-carboxamide.
What is the SMILES notation for 6-[5-[(1S)-1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-methoxypyrimidine-4-carboxamide?
The canonical SMILES for 6-[5-[(1S)-1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-methoxypyrimidine-4-carboxamide is CONC(=O)c1cc(-n2ncnc2[C@H](C)Nc2ncnc3c(C(F)(F)F)cc(Cl)cc23)ncn1.
What is the InChIKey of 6-[5-[(1S)-1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-methoxypyrimidine-4-carboxamide?
The InChIKey is UJXYPHDHOCLAAF-VIFPVBQESA-N. The full InChI is InChI=1S/C19H15ClF3N9O2/c1-9(17-28-8-29-32(17)14-5-13(24-6-25-14)18(33)31-34-2)30-16-11-3-10(20)4-12(19(21,22)23)15(11)26-7-27-16/h3-9H,1-2H3,(H,31,33)(H,26,27,30)/t9-/m0/s1.
What are the key properties of 6-[5-[(1S)-1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-methoxypyrimidine-4-carboxamide?
6-[5-[(1S)-1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-methoxypyrimidine-4-carboxamide has a molecular weight of 493.84 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(1S)-1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-methoxypyrimidine-4-carboxamide is sourced from PubChem (CID 170633154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).