2-N-(3-chloro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidine-2,4-diamine

C14H13ClN6O2S2 — CID 167517266

IUPAC2-N-(3-chloro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidine-2,4-diamine
SMILESCc1nnc(-c2cnc(Nc3ccc(S(C)(=O)=O)c(Cl)c3)nc2N)s1
InChIInChI=1S/C14H13ClN6O2S2/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)
InChIKeyMORAFRYTOASTMY-UHFFFAOYSA-N
MW396.89 g/mol
LogP2.69
Rot. Bonds4

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

2-N-(3-chloro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidine-2,4-diamine (PubChem CID 167517266) has the molecular formula C14H13ClN6O2S2 and a molecular weight of 396.89 g/mol. Its IUPAC name is 2-N-(3-chloro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chloro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidine-2,4-diamine
PubChem CID167517266
Molecular FormulaC14H13ClN6O2S2
Molecular Weight396.89 g/mol
Exact Mass396.02
IUPAC Name2-N-(3-chloro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidine-2,4-diamine
SMILESCc1nnc(-c2cnc(Nc3ccc(S(C)(=O)=O)c(Cl)c3)nc2N)s1
InChIInChI=1S/C14H13ClN6O2S2/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)
InChIKeyMORAFRYTOASTMY-UHFFFAOYSA-N
XLogP2.69
TPSA123.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.89
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[4-amino-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-N,N,2-trimethylbenzamide
CID 167517548
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-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol
CID 167516968
2-N-(3-fluoro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidine-2,4-diamine
CID 167517434
2-N-(3-fluoro-4-methylsulfonylphenyl)-5-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 167516675
2-N-(3-chloro-4-methylsulfonylphenyl)-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidine-2,4-diamine;2-phenylethanol
CID 167516813
4-amino-2-(3-fluoro-4-methylsulfonylanilino)pyrimidine-5-carboxylic acid
CID 167516948
5-methyl-2-N-(6-methylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine
CID 141275069
5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 167517003
(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
4-[[4-amino-5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-2-chloro-N-methylbenzamide
CID 167517070
4-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)aniline
CID 82473523

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-chloro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidine-2,4-diamine (CID 167517266) is 2-N-(3-chloro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-chloro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-chloro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidine-2,4-diamine is Cc1nnc(-c2cnc(Nc3ccc(S(C)(=O)=O)c(Cl)c3)nc2N)s1.
What is the InChIKey of 2-N-(3-chloro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidine-2,4-diamine?
The InChIKey is MORAFRYTOASTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN6O2S2/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-chloro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidine-2,4-diamine?
2-N-(3-chloro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidine-2,4-diamine has a molecular weight of 396.89 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chloro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 167517266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).