2-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine

C13H17N5O3S — CID 112921909

IUPAC2-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2cc(C)on2)nc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C13H17N5O3S/c1-8-5-11(16-12-6-9(2)21-18-12)17-13(14-8)15-10-3-4-22(19,20)7-10/h5-6,10H,3-4,7H2,1-2H3,(H2,14,15,16,17,18)
InChIKeyWDSXCFPASROIMJ-UHFFFAOYSA-N
MW323.38 g/mol
LogP1.42
Rot. Bonds4

About 2-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine

2-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 112921909) has the molecular formula C13H17N5O3S and a molecular weight of 323.38 g/mol. Its IUPAC name is 2-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine
PubChem CID112921909
Molecular FormulaC13H17N5O3S
Molecular Weight323.38 g/mol
Exact Mass323.11
IUPAC Name2-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2cc(C)on2)nc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C13H17N5O3S/c1-8-5-11(16-12-6-9(2)21-18-12)17-13(14-8)15-10-3-4-22(19,20)7-10/h5-6,10H,3-4,7H2,1-2H3,(H2,14,15,16,17,18)
InChIKeyWDSXCFPASROIMJ-UHFFFAOYSA-N
XLogP1.42
TPSA110.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-(1,1-dioxothiolan-3-yl)-6-methyl-2-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine
CID 112921797
2-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112921824
2-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112907115
N-(1,1-dioxothiolan-3-yl)-2-hydrazinyl-6-methylpyrimidin-4-amine
CID 80932792
2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethyl-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine
CID 112922084
4-N-(3-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112921852
2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112921839
N-(1,1-dioxothian-4-yl)-4,6-dimethylpyrimidin-2-amine
CID 43615421
2-N-(4-bromophenyl)-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112921748
2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112921770
2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112915649
2-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112921741

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine (CID 112921909) is 2-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine is Cc1cc(Nc2cc(C)on2)nc(NC2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is WDSXCFPASROIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3S/c1-8-5-11(16-12-6-9(2)21-18-12)17-13(14-8)15-10-3-4-22(19,20)7-10/h5-6,10H,3-4,7H2,1-2H3,(H2,14,15,16,17,18).
What are the key properties of 2-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine?
2-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 323.38 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112921909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).