2-methylsulfonyl-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone

C14H22N4O4S — CID 131638907

IUPAC2-methylsulfonyl-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone
SMILESCC(C)Nc1ccnc(C2COCCN2C(=O)CS(C)(=O)=O)n1
InChIInChI=1S/C14H22N4O4S/c1-10(2)16-12-4-5-15-14(17-12)11-8-22-7-6-18(11)13(19)9-23(3,20)21/h4-5,10-11H,6-9H2,1-3H3,(H,15,16,17)
InChIKeyHGWAVLCHNSFINE-UHFFFAOYSA-N
MW342.42 g/mol
LogP0.24
Rot. Bonds5

About 2-methylsulfonyl-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone

2-methylsulfonyl-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone (PubChem CID 131638907) has the molecular formula C14H22N4O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-methylsulfonyl-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-methylsulfonyl-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone
PubChem CID131638907
Molecular FormulaC14H22N4O4S
Molecular Weight342.42 g/mol
Exact Mass342.14
IUPAC Name2-methylsulfonyl-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone
SMILESCC(C)Nc1ccnc(C2COCCN2C(=O)CS(C)(=O)=O)n1
InChIInChI=1S/C14H22N4O4S/c1-10(2)16-12-4-5-15-14(17-12)11-8-22-7-6-18(11)13(19)9-23(3,20)21/h4-5,10-11H,6-9H2,1-3H3,(H,15,16,17)
InChIKeyHGWAVLCHNSFINE-UHFFFAOYSA-N
XLogP0.24
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone?
The IUPAC name of 2-methylsulfonyl-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone (CID 131638907) is 2-methylsulfonyl-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone.
What is the SMILES notation for 2-methylsulfonyl-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone?
The canonical SMILES for 2-methylsulfonyl-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone is CC(C)Nc1ccnc(C2COCCN2C(=O)CS(C)(=O)=O)n1.
What is the InChIKey of 2-methylsulfonyl-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone?
The InChIKey is HGWAVLCHNSFINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O4S/c1-10(2)16-12-4-5-15-14(17-12)11-8-22-7-6-18(11)13(19)9-23(3,20)21/h4-5,10-11H,6-9H2,1-3H3,(H,15,16,17).
What are the key properties of 2-methylsulfonyl-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone?
2-methylsulfonyl-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone has a molecular weight of 342.42 g/mol, XLogP of 0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone is sourced from PubChem (CID 131638907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).