6-chloro-N-[(1S)-1-[2-(6-methylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-8-(trifluoromethyl)quinazolin-4-amine

C18H14ClF3N8 — CID 176683143

IUPAC6-chloro-N-[(1S)-1-[2-(6-methylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-8-(trifluoromethyl)quinazolin-4-amine
SMILESCc1cc(-n2ncnc2[C@H](C)Nc2ncnc3c(C(F)(F)F)cc(Cl)cc23)ncn1
InChIInChI=1S/C18H14ClF3N8/c1-9-3-14(24-6-23-9)30-17(27-8-28-30)10(2)29-16-12-4-11(19)5-13(18(20,21)22)15(12)25-7-26-16/h3-8,10H,1-2H3,(H,25,26,29)/t10-/m0/s1
InChIKeyNDNCUBYHZMYULY-JTQLQIEISA-N
MW434.81 g/mol
LogP4.15
Rot. Bonds4

About 6-chloro-N-[(1S)-1-[2-(6-methylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-8-(trifluoromethyl)quinazolin-4-amine

6-chloro-N-[(1S)-1-[2-(6-methylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-8-(trifluoromethyl)quinazolin-4-amine (PubChem CID 176683143) has the molecular formula C18H14ClF3N8 and a molecular weight of 434.81 g/mol. Its IUPAC name is 6-chloro-N-[(1S)-1-[2-(6-methylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-8-(trifluoromethyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[(1S)-1-[2-(6-methylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-8-(trifluoromethyl)quinazolin-4-amine
PubChem CID176683143
Molecular FormulaC18H14ClF3N8
Molecular Weight434.81 g/mol
Exact Mass434.10
IUPAC Name6-chloro-N-[(1S)-1-[2-(6-methylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-8-(trifluoromethyl)quinazolin-4-amine
SMILESCc1cc(-n2ncnc2[C@H](C)Nc2ncnc3c(C(F)(F)F)cc(Cl)cc23)ncn1
InChIInChI=1S/C18H14ClF3N8/c1-9-3-14(24-6-23-9)30-17(27-8-28-30)10(2)29-16-12-4-11(19)5-13(18(20,21)22)15(12)25-7-26-16/h3-8,10H,1-2H3,(H,25,26,29)/t10-/m0/s1
InChIKeyNDNCUBYHZMYULY-JTQLQIEISA-N
XLogP4.15
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.81
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-[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-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-[[6,8-bis(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxamide
CID 166568038
2-[3-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carbonitrile
CID 166541976
6,8-dibromo-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]quinazolin-4-amine
CID 166568069
6-chloro-N-[6-(2-methylbutylideneamino)-3-methylideneheptan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine;[methoxy-(6-methylpyrimidin-4-yl)methylidene]phosphane
CID 170633134
8-bromo-6-chloro-N-[1-[3-(triazol-2-yl)pyrazin-2-yl]ethyl]quinazolin-4-amine
CID 166568044
6-methyl-4-propan-2-yl-8-(trifluoromethyl)quinazoline
CID 168917056
6-[5-[1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylic acid
CID 155212783
2-[5-[1-[[8-bromo-2-chloro-6-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]-1,3-thiazole-5-carbonitrile
CID 167275329
3-chloro-N-[1-(2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 155434448

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(1S)-1-[2-(6-methylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-8-(trifluoromethyl)quinazolin-4-amine?
The IUPAC name of 6-chloro-N-[(1S)-1-[2-(6-methylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-8-(trifluoromethyl)quinazolin-4-amine (CID 176683143) is 6-chloro-N-[(1S)-1-[2-(6-methylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-8-(trifluoromethyl)quinazolin-4-amine.
What is the SMILES notation for 6-chloro-N-[(1S)-1-[2-(6-methylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-8-(trifluoromethyl)quinazolin-4-amine?
The canonical SMILES for 6-chloro-N-[(1S)-1-[2-(6-methylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-8-(trifluoromethyl)quinazolin-4-amine is Cc1cc(-n2ncnc2[C@H](C)Nc2ncnc3c(C(F)(F)F)cc(Cl)cc23)ncn1.
What is the InChIKey of 6-chloro-N-[(1S)-1-[2-(6-methylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-8-(trifluoromethyl)quinazolin-4-amine?
The InChIKey is NDNCUBYHZMYULY-JTQLQIEISA-N. The full InChI is InChI=1S/C18H14ClF3N8/c1-9-3-14(24-6-23-9)30-17(27-8-28-30)10(2)29-16-12-4-11(19)5-13(18(20,21)22)15(12)25-7-26-16/h3-8,10H,1-2H3,(H,25,26,29)/t10-/m0/s1.
What are the key properties of 6-chloro-N-[(1S)-1-[2-(6-methylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-8-(trifluoromethyl)quinazolin-4-amine?
6-chloro-N-[(1S)-1-[2-(6-methylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-8-(trifluoromethyl)quinazolin-4-amine has a molecular weight of 434.81 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(1S)-1-[2-(6-methylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-8-(trifluoromethyl)quinazolin-4-amine is sourced from PubChem (CID 176683143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).