2-N-(3-chloro-4-methylsulfonylphenyl)-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidine-2,4-diamine;2-phenylethanol

C22H21ClF2N6O4S — CID 167516813

IUPAC2-N-(3-chloro-4-methylsulfonylphenyl)-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidine-2,4-diamine;2-phenylethanol
SMILESCS(=O)(=O)c1ccc(Nc2ncc(-c3nnc(C(F)F)o3)c(N)n2)cc1Cl.OCCc1ccccc1
InChIInChI=1S/C14H11ClF2N6O3S.C8H10O/c1-27(24,25)9-3-2-6(4-8(9)15)20-14-19-5-7(11(18)21-14)12-22-23-13(26-12)10(16)17;9-7-6-8-4-2-1-3-5-8/h2-5,10H,1H3,(H3,18,19,20,21);1-5,9H,6-7H2
InChIKeyUYKNHAZVQGVHIV-UHFFFAOYSA-N
MW538.96 g/mol
LogP4.07
Rot. Bonds7

About 2-N-(3-chloro-4-methylsulfonylphenyl)-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidine-2,4-diamine;2-phenylethanol

2-N-(3-chloro-4-methylsulfonylphenyl)-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidine-2,4-diamine;2-phenylethanol (PubChem CID 167516813) has the molecular formula C22H21ClF2N6O4S and a molecular weight of 538.96 g/mol. Its IUPAC name is 2-N-(3-chloro-4-methylsulfonylphenyl)-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidine-2,4-diamine;2-phenylethanol.

Molecular Properties

Compound Name2-N-(3-chloro-4-methylsulfonylphenyl)-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidine-2,4-diamine;2-phenylethanol
PubChem CID167516813
Molecular FormulaC22H21ClF2N6O4S
Molecular Weight538.96 g/mol
Exact Mass538.10
IUPAC Name2-N-(3-chloro-4-methylsulfonylphenyl)-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidine-2,4-diamine;2-phenylethanol
SMILESCS(=O)(=O)c1ccc(Nc2ncc(-c3nnc(C(F)F)o3)c(N)n2)cc1Cl.OCCc1ccccc1
InChIInChI=1S/C14H11ClF2N6O3S.C8H10O/c1-27(24,25)9-3-2-6(4-8(9)15)20-14-19-5-7(11(18)21-14)12-22-23-13(26-12)10(16)17;9-7-6-8-4-2-1-3-5-8/h2-5,10H,1H3,(H3,18,19,20,21);1-5,9H,6-7H2
InChIKeyUYKNHAZVQGVHIV-UHFFFAOYSA-N
XLogP4.07
TPSA157.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.96
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-N-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-phenylethanol
CID 167517401
2-N-(3-chloro-4-methylsulfonylphenyl)-5-(1H-1,2,4-triazol-5-yl)pyrimidine-2,4-diamine;2-phenylethanol
CID 167517819
4-[[4-amino-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-chloro-N,N-dimethylbenzamide;2-phenylethanol
CID 167516913
5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-phenylethanol
CID 167517425
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
4-[[4-amino-5-(5-ethyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol
CID 167516766
(2S)-2-[[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(3-chloro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]-2-phenylethanol
CID 167516717
2-N-(3-fluoro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidine-2,4-diamine
CID 167517434
4-[[4-amino-5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-2-chloro-N-methylbenzamide;2-phenylethanol
CID 167517117
2-N-(3-chloro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidine-2,4-diamine
CID 167517266
ethyl 4-amino-2-(3-methyl-4-methylsulfonylanilino)pyrimidine-5-carboxylate;2-phenylethanol
CID 167516820
(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

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-4-methylsulfonylphenyl)-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidine-2,4-diamine;2-phenylethanol?
The IUPAC name of 2-N-(3-chloro-4-methylsulfonylphenyl)-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidine-2,4-diamine;2-phenylethanol (CID 167516813) is 2-N-(3-chloro-4-methylsulfonylphenyl)-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidine-2,4-diamine;2-phenylethanol.
What is the SMILES notation for 2-N-(3-chloro-4-methylsulfonylphenyl)-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidine-2,4-diamine;2-phenylethanol?
The canonical SMILES for 2-N-(3-chloro-4-methylsulfonylphenyl)-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidine-2,4-diamine;2-phenylethanol is CS(=O)(=O)c1ccc(Nc2ncc(-c3nnc(C(F)F)o3)c(N)n2)cc1Cl.OCCc1ccccc1.
What is the InChIKey of 2-N-(3-chloro-4-methylsulfonylphenyl)-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidine-2,4-diamine;2-phenylethanol?
The InChIKey is UYKNHAZVQGVHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF2N6O3S.C8H10O/c1-27(24,25)9-3-2-6(4-8(9)15)20-14-19-5-7(11(18)21-14)12-22-23-13(26-12)10(16)17;9-7-6-8-4-2-1-3-5-8/h2-5,10H,1H3,(H3,18,19,20,21);1-5,9H,6-7H2.
What are the key properties of 2-N-(3-chloro-4-methylsulfonylphenyl)-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidine-2,4-diamine;2-phenylethanol?
2-N-(3-chloro-4-methylsulfonylphenyl)-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidine-2,4-diamine;2-phenylethanol has a molecular weight of 538.96 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chloro-4-methylsulfonylphenyl)-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidine-2,4-diamine;2-phenylethanol is sourced from PubChem (CID 167516813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).