N,4-dimethyl-5-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine

C16H17N5O2S2 — CID 11595939

IUPACN,4-dimethyl-5-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
SMILESCNc1nc(C)c(-c2ccnc(Nc3cccc(S(C)(=O)=O)c3)n2)s1
InChIInChI=1S/C16H17N5O2S2/c1-10-14(24-16(17-2)19-10)13-7-8-18-15(21-13)20-11-5-4-6-12(9-11)25(3,22)23/h4-9H,1-3H3,(H,17,19)(H,18,20,21)
InChIKeyBFQBIVCJNIEQPK-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.10
Rot. Bonds5

About N,4-dimethyl-5-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine

N,4-dimethyl-5-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine (PubChem CID 11595939) has the molecular formula C16H17N5O2S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is N,4-dimethyl-5-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN,4-dimethyl-5-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
PubChem CID11595939
Molecular FormulaC16H17N5O2S2
Molecular Weight375.48 g/mol
Exact Mass375.08
IUPAC NameN,4-dimethyl-5-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
SMILESCNc1nc(C)c(-c2ccnc(Nc3cccc(S(C)(=O)=O)c3)n2)s1
InChIInChI=1S/C16H17N5O2S2/c1-10-14(24-16(17-2)19-10)13-7-8-18-15(21-13)20-11-5-4-6-12(9-11)25(3,22)23/h4-9H,1-3H3,(H,17,19)(H,18,20,21)
InChIKeyBFQBIVCJNIEQPK-UHFFFAOYSA-N
XLogP3.10
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-5-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
The IUPAC name of N,4-dimethyl-5-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine (CID 11595939) is N,4-dimethyl-5-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for N,4-dimethyl-5-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
The canonical SMILES for N,4-dimethyl-5-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine is CNc1nc(C)c(-c2ccnc(Nc3cccc(S(C)(=O)=O)c3)n2)s1.
What is the InChIKey of N,4-dimethyl-5-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
The InChIKey is BFQBIVCJNIEQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S2/c1-10-14(24-16(17-2)19-10)13-7-8-18-15(21-13)20-11-5-4-6-12(9-11)25(3,22)23/h4-9H,1-3H3,(H,17,19)(H,18,20,21).
What are the key properties of N,4-dimethyl-5-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
N,4-dimethyl-5-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine has a molecular weight of 375.48 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-5-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 11595939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).