6-methoxy-4-[4-(2-methyl-1,1-dioxothiolan-2-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]pyridin-2-amine

C20H27N5O4S — CID 137498381

IUPAC6-methoxy-4-[4-(2-methyl-1,1-dioxothiolan-2-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]pyridin-2-amine
SMILESCOc1cc(-c2nc(N3CCOCC3C)cc(C3(C)CCCS3(=O)=O)n2)cc(N)n1
InChIInChI=1S/C20H27N5O4S/c1-13-12-29-7-6-25(13)17-11-15(20(2)5-4-8-30(20,26)27)22-19(24-17)14-9-16(21)23-18(10-14)28-3/h9-11,13H,4-8,12H2,1-3H3,(H2,21,23)
InChIKeyCJKZADSCEGSACZ-UHFFFAOYSA-N
MW433.53 g/mol
LogP1.78
Rot. Bonds4

About 6-methoxy-4-[4-(2-methyl-1,1-dioxothiolan-2-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]pyridin-2-amine

6-methoxy-4-[4-(2-methyl-1,1-dioxothiolan-2-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]pyridin-2-amine (PubChem CID 137498381) has the molecular formula C20H27N5O4S and a molecular weight of 433.53 g/mol. Its IUPAC name is 6-methoxy-4-[4-(2-methyl-1,1-dioxothiolan-2-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name6-methoxy-4-[4-(2-methyl-1,1-dioxothiolan-2-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]pyridin-2-amine
PubChem CID137498381
Molecular FormulaC20H27N5O4S
Molecular Weight433.53 g/mol
Exact Mass433.18
IUPAC Name6-methoxy-4-[4-(2-methyl-1,1-dioxothiolan-2-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]pyridin-2-amine
SMILESCOc1cc(-c2nc(N3CCOCC3C)cc(C3(C)CCCS3(=O)=O)n2)cc(N)n1
InChIInChI=1S/C20H27N5O4S/c1-13-12-29-7-6-25(13)17-11-15(20(2)5-4-8-30(20,26)27)22-19(24-17)14-9-16(21)23-18(10-14)28-3/h9-11,13H,4-8,12H2,1-3H3,(H2,21,23)
InChIKeyCJKZADSCEGSACZ-UHFFFAOYSA-N
XLogP1.78
TPSA120.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-[4-(2-methyl-1,1-dioxothiolan-2-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]pyridin-2-amine?
The IUPAC name of 6-methoxy-4-[4-(2-methyl-1,1-dioxothiolan-2-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]pyridin-2-amine (CID 137498381) is 6-methoxy-4-[4-(2-methyl-1,1-dioxothiolan-2-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]pyridin-2-amine.
What is the SMILES notation for 6-methoxy-4-[4-(2-methyl-1,1-dioxothiolan-2-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]pyridin-2-amine?
The canonical SMILES for 6-methoxy-4-[4-(2-methyl-1,1-dioxothiolan-2-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]pyridin-2-amine is COc1cc(-c2nc(N3CCOCC3C)cc(C3(C)CCCS3(=O)=O)n2)cc(N)n1.
What is the InChIKey of 6-methoxy-4-[4-(2-methyl-1,1-dioxothiolan-2-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]pyridin-2-amine?
The InChIKey is CJKZADSCEGSACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4S/c1-13-12-29-7-6-25(13)17-11-15(20(2)5-4-8-30(20,26)27)22-19(24-17)14-9-16(21)23-18(10-14)28-3/h9-11,13H,4-8,12H2,1-3H3,(H2,21,23).
What are the key properties of 6-methoxy-4-[4-(2-methyl-1,1-dioxothiolan-2-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]pyridin-2-amine?
6-methoxy-4-[4-(2-methyl-1,1-dioxothiolan-2-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]pyridin-2-amine has a molecular weight of 433.53 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-[4-(2-methyl-1,1-dioxothiolan-2-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]pyridin-2-amine is sourced from PubChem (CID 137498381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).