1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine

C18H19F2N5S — CID 45238024

IUPAC1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine
SMILESCSc1ncc(CNC(C)c2cnn(-c3ccc(F)cc3F)c2C)cn1
InChIInChI=1S/C18H19F2N5S/c1-11(21-7-13-8-22-18(26-3)23-9-13)15-10-24-25(12(15)2)17-5-4-14(19)6-16(17)20/h4-6,8-11,21H,7H2,1-3H3
InChIKeyUDVYQWBLXOHWSW-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.82
Rot. Bonds6

About 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine

1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine (PubChem CID 45238024) has the molecular formula C18H19F2N5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine
PubChem CID45238024
Molecular FormulaC18H19F2N5S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine
SMILESCSc1ncc(CNC(C)c2cnn(-c3ccc(F)cc3F)c2C)cn1
InChIInChI=1S/C18H19F2N5S/c1-11(21-7-13-8-22-18(26-3)23-9-13)15-10-24-25(12(15)2)17-5-4-14(19)6-16(17)20/h4-6,8-11,21H,7H2,1-3H3
InChIKeyUDVYQWBLXOHWSW-UHFFFAOYSA-N
XLogP3.82
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]ethanamine
CID 45235389
(1R)-N-[(4-chloro-3-fluorophenyl)methyl]-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 25480018
4-[[[(1R)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]-2,6-dimethylphenol
CID 25477171
1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]ethanamine
CID 45205587
(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 28640838
1-[3-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone
CID 25365387
(1R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 42211395
1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]ethanamine
CID 45201788
2-[2-[[[(1R)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenoxy]ethanol
CID 26324737
2-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]-6-ethoxyphenol
CID 25282901
1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine
CID 45186281
N-(1H-benzimidazol-2-ylmethyl)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 45181977

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine?
The IUPAC name of 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine (CID 45238024) is 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine is CSc1ncc(CNC(C)c2cnn(-c3ccc(F)cc3F)c2C)cn1.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine?
The InChIKey is UDVYQWBLXOHWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5S/c1-11(21-7-13-8-22-18(26-3)23-9-13)15-10-24-25(12(15)2)17-5-4-14(19)6-16(17)20/h4-6,8-11,21H,7H2,1-3H3.
What are the key properties of 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine?
1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine has a molecular weight of 375.45 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine is sourced from PubChem (CID 45238024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).