2-[difluoro-[4-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-benzoxazole

C14H11F2N3O2S — CID 56850245

IUPAC2-[difluoro-[4-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-benzoxazole
SMILESCOCc1ccnc(SC(F)(F)c2nc3ccccc3o2)n1
InChIInChI=1S/C14H11F2N3O2S/c1-20-8-9-6-7-17-13(18-9)22-14(15,16)12-19-10-4-2-3-5-11(10)21-12/h2-7H,8H2,1H3
InChIKeyOFSLKVMSPBLZKN-UHFFFAOYSA-N
MW323.32 g/mol
LogP3.61
Rot. Bonds5

About 2-[difluoro-[4-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-benzoxazole

2-[difluoro-[4-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-benzoxazole (PubChem CID 56850245) has the molecular formula C14H11F2N3O2S and a molecular weight of 323.32 g/mol. Its IUPAC name is 2-[difluoro-[4-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[difluoro-[4-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-benzoxazole
PubChem CID56850245
Molecular FormulaC14H11F2N3O2S
Molecular Weight323.32 g/mol
Exact Mass323.05
IUPAC Name2-[difluoro-[4-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-benzoxazole
SMILESCOCc1ccnc(SC(F)(F)c2nc3ccccc3o2)n1
InChIInChI=1S/C14H11F2N3O2S/c1-20-8-9-6-7-17-13(18-9)22-14(15,16)12-19-10-4-2-3-5-11(10)21-12/h2-7H,8H2,1H3
InChIKeyOFSLKVMSPBLZKN-UHFFFAOYSA-N
XLogP3.61
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[difluoro-[(4-Methyl-Pyrimidinyl)-Thio]methyl]-Benzoxazole
CID 395772
N-(4-methylpyrimidin-2-yl)-1,3-benzoxazol-2-amine
CID 945758
2-[(4,6-Dimethylpyrimidin-2-yl)sulfanyl-difluoro-methyl]-1,3-benzoxazole
CID 395771
N-(1-pyrimidin-2-ylethylideneamino)-1,3-benzoxazol-2-amine
CID 392790
Ethyl 2-(1,3-benzoxazol-2-ylamino)-4-methylpyrimidine-5-carboxylate
CID 934269
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4,6-dimethylpyrimidin-2-yl)acetamide
CID 2361559
N-[(E)-1-pyrimidin-2-ylethylideneamino]-1,3-benzoxazol-2-amine
CID 9572051
N-[(E)-1-pyrimidin-4-ylethylideneamino]-1,3-benzoxazol-2-amine
CID 9572089
1-[4-(4-Benzooxazol-2-yl-piperazin-1-yl)-pyrimidin-2-yl]-ethanol
CID 11045598
[4-(4-Benzooxazol-2-yl-piperazin-1-yl)-pyrimidin-2-yl]-methanol
CID 11109705
2-[[3-[4-(Pyrimidin-2-yl)-1-piperazinyl]propyl]thio]benzoxazole
CID 24949389
2-[(4-Ethylpyrimidin-2-yl)sulfanyl-difluoro-methyl]-1,3-benzoxazole
CID 56655725

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-[4-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-benzoxazole?
The IUPAC name of 2-[difluoro-[4-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-benzoxazole (CID 56850245) is 2-[difluoro-[4-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[difluoro-[4-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[difluoro-[4-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-benzoxazole is COCc1ccnc(SC(F)(F)c2nc3ccccc3o2)n1.
What is the InChIKey of 2-[difluoro-[4-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-benzoxazole?
The InChIKey is OFSLKVMSPBLZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3O2S/c1-20-8-9-6-7-17-13(18-9)22-14(15,16)12-19-10-4-2-3-5-11(10)21-12/h2-7H,8H2,1H3.
What are the key properties of 2-[difluoro-[4-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-benzoxazole?
2-[difluoro-[4-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-benzoxazole has a molecular weight of 323.32 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-[4-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-benzoxazole is sourced from PubChem (CID 56850245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).