2-[[4-[6-(difluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methyl]-4,5-dimethyl-1,3-oxazole

C16H21F2N5O — CID 136568898

IUPAC2-[[4-[6-(difluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
SMILESCc1nc(CN2CCCN(c3cc(C(F)F)ncn3)CC2)oc1C
InChIInChI=1S/C16H21F2N5O/c1-11-12(2)24-15(21-11)9-22-4-3-5-23(7-6-22)14-8-13(16(17)18)19-10-20-14/h8,10,16H,3-7,9H2,1-2H3
InChIKeyDIVAAPVLXNXOIA-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.73
Rot. Bonds4

About 2-[[4-[6-(difluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methyl]-4,5-dimethyl-1,3-oxazole

2-[[4-[6-(difluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methyl]-4,5-dimethyl-1,3-oxazole (PubChem CID 136568898) has the molecular formula C16H21F2N5O and a molecular weight of 337.37 g/mol. Its IUPAC name is 2-[[4-[6-(difluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methyl]-4,5-dimethyl-1,3-oxazole.

Molecular Properties

Compound Name2-[[4-[6-(difluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
PubChem CID136568898
Molecular FormulaC16H21F2N5O
Molecular Weight337.37 g/mol
Exact Mass337.17
IUPAC Name2-[[4-[6-(difluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
SMILESCc1nc(CN2CCCN(c3cc(C(F)F)ncn3)CC2)oc1C
InChIInChI=1S/C16H21F2N5O/c1-11-12(2)24-15(21-11)9-22-4-3-5-23(7-6-22)14-8-13(16(17)18)19-10-20-14/h8,10,16H,3-7,9H2,1-2H3
InChIKeyDIVAAPVLXNXOIA-UHFFFAOYSA-N
XLogP2.73
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-Dimethyl-1,3-oxazole;ethane;2-methyl-4-(trifluoromethyl)pyrimidine
CID 169248686
4-(Difluoromethyl)-5-methyl-2-pyrimidin-2-yl-1,3-oxazole
CID 170144648
4,5-Dimethyl-2-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,3-oxazole
CID 53546250
2-(Piperidin-1-ylmethyl)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazole
CID 97406076
2-(Pyrrolidin-1-ylmethyl)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazole
CID 97413693
N-ethyl-N-[[5-[6-(trifluoromethyl)pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]methyl]ethanamine
CID 97520334
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 103623952
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 104969953
2-chloro-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 106375429
2-chloro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 106375529
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-fluoropyrimidin-4-amine
CID 106375571
2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 106375639

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-(difluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methyl]-4,5-dimethyl-1,3-oxazole?
The IUPAC name of 2-[[4-[6-(difluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methyl]-4,5-dimethyl-1,3-oxazole (CID 136568898) is 2-[[4-[6-(difluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methyl]-4,5-dimethyl-1,3-oxazole.
What is the SMILES notation for 2-[[4-[6-(difluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methyl]-4,5-dimethyl-1,3-oxazole?
The canonical SMILES for 2-[[4-[6-(difluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methyl]-4,5-dimethyl-1,3-oxazole is Cc1nc(CN2CCCN(c3cc(C(F)F)ncn3)CC2)oc1C.
What is the InChIKey of 2-[[4-[6-(difluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methyl]-4,5-dimethyl-1,3-oxazole?
The InChIKey is DIVAAPVLXNXOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N5O/c1-11-12(2)24-15(21-11)9-22-4-3-5-23(7-6-22)14-8-13(16(17)18)19-10-20-14/h8,10,16H,3-7,9H2,1-2H3.
What are the key properties of 2-[[4-[6-(difluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methyl]-4,5-dimethyl-1,3-oxazole?
2-[[4-[6-(difluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methyl]-4,5-dimethyl-1,3-oxazole has a molecular weight of 337.37 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-(difluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methyl]-4,5-dimethyl-1,3-oxazole is sourced from PubChem (CID 136568898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).