4-cyclopropyl-2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-1,3-thiazole

C18H21F2N3S — CID 161366570

IUPAC4-cyclopropyl-2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-1,3-thiazole
SMILESCc1cc(CC2CCC(F)(F)CC2)nc(-c2nc(C3CC3)cs2)n1
InChIInChI=1S/C18H21F2N3S/c1-11-8-14(9-12-4-6-18(19,20)7-5-12)22-16(21-11)17-23-15(10-24-17)13-2-3-13/h8,10,12-13H,2-7,9H2,1H3
InChIKeyVPWUUFMHKGUKLT-UHFFFAOYSA-N
MW349.45 g/mol
LogP5.15
Rot. Bonds4

About 4-cyclopropyl-2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-1,3-thiazole

4-cyclopropyl-2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-1,3-thiazole (PubChem CID 161366570) has the molecular formula C18H21F2N3S and a molecular weight of 349.45 g/mol. Its IUPAC name is 4-cyclopropyl-2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-cyclopropyl-2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-1,3-thiazole
PubChem CID161366570
Molecular FormulaC18H21F2N3S
Molecular Weight349.45 g/mol
Exact Mass349.14
IUPAC Name4-cyclopropyl-2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-1,3-thiazole
SMILESCc1cc(CC2CCC(F)(F)CC2)nc(-c2nc(C3CC3)cs2)n1
InChIInChI=1S/C18H21F2N3S/c1-11-8-14(9-12-4-6-18(19,20)7-5-12)22-16(21-11)17-23-15(10-24-17)13-2-3-13/h8,10,12-13H,2-7,9H2,1H3
InChIKeyVPWUUFMHKGUKLT-UHFFFAOYSA-N
XLogP5.15
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.45
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-1,3-thiazole?
The IUPAC name of 4-cyclopropyl-2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-1,3-thiazole (CID 161366570) is 4-cyclopropyl-2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-1,3-thiazole.
What is the SMILES notation for 4-cyclopropyl-2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-1,3-thiazole?
The canonical SMILES for 4-cyclopropyl-2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-1,3-thiazole is Cc1cc(CC2CCC(F)(F)CC2)nc(-c2nc(C3CC3)cs2)n1.
What is the InChIKey of 4-cyclopropyl-2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-1,3-thiazole?
The InChIKey is VPWUUFMHKGUKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3S/c1-11-8-14(9-12-4-6-18(19,20)7-5-12)22-16(21-11)17-23-15(10-24-17)13-2-3-13/h8,10,12-13H,2-7,9H2,1H3.
What are the key properties of 4-cyclopropyl-2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-1,3-thiazole?
4-cyclopropyl-2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-1,3-thiazole has a molecular weight of 349.45 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-1,3-thiazole is sourced from PubChem (CID 161366570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).