2-N-(3-chloro-4-methylsulfonylphenyl)-5-(1H-1,2,4-triazol-5-yl)pyrimidine-2,4-diamine;2-phenylethanol

C21H22ClN7O3S — CID 167517819

IUPAC2-N-(3-chloro-4-methylsulfonylphenyl)-5-(1H-1,2,4-triazol-5-yl)pyrimidine-2,4-diamine;2-phenylethanol
SMILESCS(=O)(=O)c1ccc(Nc2ncc(-c3ncn[nH]3)c(N)n2)cc1Cl.OCCc1ccccc1
InChIInChI=1S/C13H12ClN7O2S.C8H10O/c1-24(22,23)10-3-2-7(4-9(10)14)19-13-16-5-8(11(15)20-13)12-17-6-18-21-12;9-7-6-8-4-2-1-3-5-8/h2-6H,1H3,(H,17,18,21)(H3,15,16,19,20);1-5,9H,6-7H2
InChIKeyOSHCRQFLIIMIDB-UHFFFAOYSA-N
MW487.97 g/mol
LogP2.87
Rot. Bonds6

About 2-N-(3-chloro-4-methylsulfonylphenyl)-5-(1H-1,2,4-triazol-5-yl)pyrimidine-2,4-diamine;2-phenylethanol

2-N-(3-chloro-4-methylsulfonylphenyl)-5-(1H-1,2,4-triazol-5-yl)pyrimidine-2,4-diamine;2-phenylethanol (PubChem CID 167517819) has the molecular formula C21H22ClN7O3S and a molecular weight of 487.97 g/mol. Its IUPAC name is 2-N-(3-chloro-4-methylsulfonylphenyl)-5-(1H-1,2,4-triazol-5-yl)pyrimidine-2,4-diamine;2-phenylethanol.

Molecular Properties

Compound Name2-N-(3-chloro-4-methylsulfonylphenyl)-5-(1H-1,2,4-triazol-5-yl)pyrimidine-2,4-diamine;2-phenylethanol
PubChem CID167517819
Molecular FormulaC21H22ClN7O3S
Molecular Weight487.97 g/mol
Exact Mass487.12
IUPAC Name2-N-(3-chloro-4-methylsulfonylphenyl)-5-(1H-1,2,4-triazol-5-yl)pyrimidine-2,4-diamine;2-phenylethanol
SMILESCS(=O)(=O)c1ccc(Nc2ncc(-c3ncn[nH]3)c(N)n2)cc1Cl.OCCc1ccccc1
InChIInChI=1S/C13H12ClN7O2S.C8H10O/c1-24(22,23)10-3-2-7(4-9(10)14)19-13-16-5-8(11(15)20-13)12-17-6-18-21-12;9-7-6-8-4-2-1-3-5-8/h2-6H,1H3,(H,17,18,21)(H3,15,16,19,20);1-5,9H,6-7H2
InChIKeyOSHCRQFLIIMIDB-UHFFFAOYSA-N
XLogP2.87
TPSA159.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[4-amino-5-(1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino]-2-chlorobenzamide;2-phenylethanol
CID 167516608
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-methyl-4-methylsulfonylphenyl)-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrimidine-2,4-diamine;2-phenylethanol
CID 167517555
5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-N-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-phenylethanol
CID 167517401
ethyl 4-amino-2-(3-methyl-4-methylsulfonylanilino)pyrimidine-5-carboxylate;2-phenylethanol
CID 167516820
2-N-(3-chloro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidine-2,4-diamine
CID 167517266
5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-phenylethanol
CID 167517425
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
4-[[4-amino-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol
CID 167516849
4-[[4-amino-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]amino]-2-chloro-N,N-dimethylbenzamide;2-phenylethanol
CID 167517035
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
4-[[4-amino-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol
CID 167516968

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-4-methylsulfonylphenyl)-5-(1H-1,2,4-triazol-5-yl)pyrimidine-2,4-diamine;2-phenylethanol?
The IUPAC name of 2-N-(3-chloro-4-methylsulfonylphenyl)-5-(1H-1,2,4-triazol-5-yl)pyrimidine-2,4-diamine;2-phenylethanol (CID 167517819) is 2-N-(3-chloro-4-methylsulfonylphenyl)-5-(1H-1,2,4-triazol-5-yl)pyrimidine-2,4-diamine;2-phenylethanol.
What is the SMILES notation for 2-N-(3-chloro-4-methylsulfonylphenyl)-5-(1H-1,2,4-triazol-5-yl)pyrimidine-2,4-diamine;2-phenylethanol?
The canonical SMILES for 2-N-(3-chloro-4-methylsulfonylphenyl)-5-(1H-1,2,4-triazol-5-yl)pyrimidine-2,4-diamine;2-phenylethanol is CS(=O)(=O)c1ccc(Nc2ncc(-c3ncn[nH]3)c(N)n2)cc1Cl.OCCc1ccccc1.
What is the InChIKey of 2-N-(3-chloro-4-methylsulfonylphenyl)-5-(1H-1,2,4-triazol-5-yl)pyrimidine-2,4-diamine;2-phenylethanol?
The InChIKey is OSHCRQFLIIMIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN7O2S.C8H10O/c1-24(22,23)10-3-2-7(4-9(10)14)19-13-16-5-8(11(15)20-13)12-17-6-18-21-12;9-7-6-8-4-2-1-3-5-8/h2-6H,1H3,(H,17,18,21)(H3,15,16,19,20);1-5,9H,6-7H2.
What are the key properties of 2-N-(3-chloro-4-methylsulfonylphenyl)-5-(1H-1,2,4-triazol-5-yl)pyrimidine-2,4-diamine;2-phenylethanol?
2-N-(3-chloro-4-methylsulfonylphenyl)-5-(1H-1,2,4-triazol-5-yl)pyrimidine-2,4-diamine;2-phenylethanol has a molecular weight of 487.97 g/mol, XLogP of 2.87, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chloro-4-methylsulfonylphenyl)-5-(1H-1,2,4-triazol-5-yl)pyrimidine-2,4-diamine;2-phenylethanol is sourced from PubChem (CID 167517819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).