2-N-(3-fluoro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidine-2,4-diamine

C14H13FN6O3S — CID 167517434

IUPAC2-N-(3-fluoro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidine-2,4-diamine
SMILESCc1nnc(-c2cnc(Nc3ccc(S(C)(=O)=O)c(F)c3)nc2N)o1
InChIInChI=1S/C14H13FN6O3S/c1-7-20-21-13(24-7)9-6-17-14(19-12(9)16)18-8-3-4-11(10(15)5-8)25(2,22)23/h3-6H,1-2H3,(H3,16,17,18,19)
InChIKeyZKUCNHXETCABKZ-UHFFFAOYSA-N
MW364.36 g/mol
LogP1.70
Rot. Bonds4

About 2-N-(3-fluoro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidine-2,4-diamine

2-N-(3-fluoro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidine-2,4-diamine (PubChem CID 167517434) has the molecular formula C14H13FN6O3S and a molecular weight of 364.36 g/mol. Its IUPAC name is 2-N-(3-fluoro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-fluoro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidine-2,4-diamine
PubChem CID167517434
Molecular FormulaC14H13FN6O3S
Molecular Weight364.36 g/mol
Exact Mass364.08
IUPAC Name2-N-(3-fluoro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidine-2,4-diamine
SMILESCc1nnc(-c2cnc(Nc3ccc(S(C)(=O)=O)c(F)c3)nc2N)o1
InChIInChI=1S/C14H13FN6O3S/c1-7-20-21-13(24-7)9-6-17-14(19-12(9)16)18-8-3-4-11(10(15)5-8)25(2,22)23/h3-6H,1-2H3,(H3,16,17,18,19)
InChIKeyZKUCNHXETCABKZ-UHFFFAOYSA-N
XLogP1.70
TPSA136.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-N-(3-fluoro-4-methylsulfonylphenyl)-5-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 167516675
5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-N-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-phenylethanol
CID 167517401
4-amino-2-(3-fluoro-4-methylsulfonylanilino)pyrimidine-5-carboxylic acid
CID 167516948
5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-phenylethanol
CID 167517425
2-N-(3-chloro-4-methylsulfonylphenyl)-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidine-2,4-diamine;2-phenylethanol
CID 167516813
2-N-(3-chloro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidine-2,4-diamine
CID 167517266
5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 167517003
4-[[4-amino-5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-N,N,2-trimethylbenzamide
CID 167517039
2-N-(3-methyl-4-methylsulfonylphenyl)-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrimidine-2,4-diamine;2-phenylethanol
CID 167517555
5-methyl-2-N-(6-methylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine
CID 141275069
(2S)-2-[[2-(3-methyl-4-methylsulfonylanilino)-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol
CID 167517261
4-[[4-amino-5-(5-ethyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol
CID 167516766

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-fluoro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-fluoro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidine-2,4-diamine (CID 167517434) is 2-N-(3-fluoro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-fluoro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-fluoro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidine-2,4-diamine is Cc1nnc(-c2cnc(Nc3ccc(S(C)(=O)=O)c(F)c3)nc2N)o1.
What is the InChIKey of 2-N-(3-fluoro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidine-2,4-diamine?
The InChIKey is ZKUCNHXETCABKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN6O3S/c1-7-20-21-13(24-7)9-6-17-14(19-12(9)16)18-8-3-4-11(10(15)5-8)25(2,22)23/h3-6H,1-2H3,(H3,16,17,18,19).
What are the key properties of 2-N-(3-fluoro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidine-2,4-diamine?
2-N-(3-fluoro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidine-2,4-diamine has a molecular weight of 364.36 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-fluoro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 167517434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).