5-(difluoromethyl)-2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazole

C19H21F2N5O — CID 156897979

IUPAC5-(difluoromethyl)-2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazole
SMILESCc1ncnc(N2CCN(Cc3nc4cc(C(F)F)ccc4o3)CC2)c1C
InChIInChI=1S/C19H21F2N5O/c1-12-13(2)22-11-23-19(12)26-7-5-25(6-8-26)10-17-24-15-9-14(18(20)21)3-4-16(15)27-17/h3-4,9,11,18H,5-8,10H2,1-2H3
InChIKeyHTHLQWMGZQYHFC-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.49
Rot. Bonds4

About 5-(difluoromethyl)-2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazole

5-(difluoromethyl)-2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazole (PubChem CID 156897979) has the molecular formula C19H21F2N5O and a molecular weight of 373.41 g/mol. Its IUPAC name is 5-(difluoromethyl)-2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-(difluoromethyl)-2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazole
PubChem CID156897979
Molecular FormulaC19H21F2N5O
Molecular Weight373.41 g/mol
Exact Mass373.17
IUPAC Name5-(difluoromethyl)-2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazole
SMILESCc1ncnc(N2CCN(Cc3nc4cc(C(F)F)ccc4o3)CC2)c1C
InChIInChI=1S/C19H21F2N5O/c1-12-13(2)22-11-23-19(12)26-7-5-25(6-8-26)10-17-24-15-9-14(18(20)21)3-4-16(15)27-17/h3-4,9,11,18H,5-8,10H2,1-2H3
InChIKeyHTHLQWMGZQYHFC-UHFFFAOYSA-N
XLogP3.49
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(difluoromethyl)-2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazole
CID 156898027
(3S)-1-[2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazol-6-yl]pyrrolidin-3-amine
CID 178025201
4,5-dimethyl-2-[(4-quinazolin-4-ylpiperazin-1-yl)methyl]-1,3-oxazole
CID 86891071
2-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-methylquinoxaline
CID 139027361
4-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-6-ethyl-2-methylsulfanylpyrimidine
CID 163343966
(2R)-2-[2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]phenoxy]propanoic acid
CID 99936767
5-(difluoromethyl)-2-propan-2-yl-1,3-benzoxazole
CID 84678196
1-[5-(difluoromethyl)-1,3-benzoxazol-2-yl]ethanone
CID 84678155
1-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]indole
CID 175814165
2-[[5-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[d][1,3]oxazole
CID 126933521
2-(azetidin-1-ylmethyl)-N-methyl-1,3-benzoxazol-5-amine
CID 167253315
2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 71915904

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazole?
The IUPAC name of 5-(difluoromethyl)-2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazole (CID 156897979) is 5-(difluoromethyl)-2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazole.
What is the SMILES notation for 5-(difluoromethyl)-2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazole?
The canonical SMILES for 5-(difluoromethyl)-2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazole is Cc1ncnc(N2CCN(Cc3nc4cc(C(F)F)ccc4o3)CC2)c1C.
What is the InChIKey of 5-(difluoromethyl)-2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazole?
The InChIKey is HTHLQWMGZQYHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5O/c1-12-13(2)22-11-23-19(12)26-7-5-25(6-8-26)10-17-24-15-9-14(18(20)21)3-4-16(15)27-17/h3-4,9,11,18H,5-8,10H2,1-2H3.
What are the key properties of 5-(difluoromethyl)-2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazole?
5-(difluoromethyl)-2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazole has a molecular weight of 373.41 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzoxazole is sourced from PubChem (CID 156897979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).