2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-ethyl-2-(1,3-thiazol-2-yl)-4H-pyrimidin-1-yl]ethanamine;1-fluoro-3-methylbenzene

C22H25F3N6S — CID 142603561

IUPAC2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-ethyl-2-(1,3-thiazol-2-yl)-4H-pyrimidin-1-yl]ethanamine;1-fluoro-3-methylbenzene
SMILESCCC1=C(c2cnn(C(F)F)c2)CN=C(c2nccs2)N1CCN.Cc1cccc(F)c1
InChIInChI=1S/C15H18F2N6S.C7H7F/c1-2-12-11(10-7-21-23(9-10)15(16)17)8-20-13(22(12)5-3-18)14-19-4-6-24-14;1-6-3-2-4-7(8)5-6/h4,6-7,9,15H,2-3,5,8,18H2,1H3;2-5H,1H3
InChIKeyIVVKDSYUVYAZSK-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.71
Rot. Bonds6

About 2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-ethyl-2-(1,3-thiazol-2-yl)-4H-pyrimidin-1-yl]ethanamine;1-fluoro-3-methylbenzene

2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-ethyl-2-(1,3-thiazol-2-yl)-4H-pyrimidin-1-yl]ethanamine;1-fluoro-3-methylbenzene (PubChem CID 142603561) has the molecular formula C22H25F3N6S and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-ethyl-2-(1,3-thiazol-2-yl)-4H-pyrimidin-1-yl]ethanamine;1-fluoro-3-methylbenzene.

Molecular Properties

Compound Name2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-ethyl-2-(1,3-thiazol-2-yl)-4H-pyrimidin-1-yl]ethanamine;1-fluoro-3-methylbenzene
PubChem CID142603561
Molecular FormulaC22H25F3N6S
Molecular Weight462.55 g/mol
Exact Mass462.18
IUPAC Name2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-ethyl-2-(1,3-thiazol-2-yl)-4H-pyrimidin-1-yl]ethanamine;1-fluoro-3-methylbenzene
SMILESCCC1=C(c2cnn(C(F)F)c2)CN=C(c2nccs2)N1CCN.Cc1cccc(F)c1
InChIInChI=1S/C15H18F2N6S.C7H7F/c1-2-12-11(10-7-21-23(9-10)15(16)17)8-20-13(22(12)5-3-18)14-19-4-6-24-14;1-6-3-2-4-7(8)5-6/h4,6-7,9,15H,2-3,5,8,18H2,1H3;2-5H,1H3
InChIKeyIVVKDSYUVYAZSK-UHFFFAOYSA-N
XLogP4.71
TPSA72.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-ethyl-2-(1,3-thiazol-2-yl)-4H-pyrimidin-1-yl]ethanamine;1-fluoro-3-methylbenzene?
The IUPAC name of 2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-ethyl-2-(1,3-thiazol-2-yl)-4H-pyrimidin-1-yl]ethanamine;1-fluoro-3-methylbenzene (CID 142603561) is 2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-ethyl-2-(1,3-thiazol-2-yl)-4H-pyrimidin-1-yl]ethanamine;1-fluoro-3-methylbenzene.
What is the SMILES notation for 2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-ethyl-2-(1,3-thiazol-2-yl)-4H-pyrimidin-1-yl]ethanamine;1-fluoro-3-methylbenzene?
The canonical SMILES for 2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-ethyl-2-(1,3-thiazol-2-yl)-4H-pyrimidin-1-yl]ethanamine;1-fluoro-3-methylbenzene is CCC1=C(c2cnn(C(F)F)c2)CN=C(c2nccs2)N1CCN.Cc1cccc(F)c1.
What is the InChIKey of 2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-ethyl-2-(1,3-thiazol-2-yl)-4H-pyrimidin-1-yl]ethanamine;1-fluoro-3-methylbenzene?
The InChIKey is IVVKDSYUVYAZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N6S.C7H7F/c1-2-12-11(10-7-21-23(9-10)15(16)17)8-20-13(22(12)5-3-18)14-19-4-6-24-14;1-6-3-2-4-7(8)5-6/h4,6-7,9,15H,2-3,5,8,18H2,1H3;2-5H,1H3.
What are the key properties of 2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-ethyl-2-(1,3-thiazol-2-yl)-4H-pyrimidin-1-yl]ethanamine;1-fluoro-3-methylbenzene?
2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-ethyl-2-(1,3-thiazol-2-yl)-4H-pyrimidin-1-yl]ethanamine;1-fluoro-3-methylbenzene has a molecular weight of 462.55 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(difluoromethyl)pyrazol-4-yl]-6-ethyl-2-(1,3-thiazol-2-yl)-4H-pyrimidin-1-yl]ethanamine;1-fluoro-3-methylbenzene is sourced from PubChem (CID 142603561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).