2-(methylamino)-N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]acetamide

C20H27N5O4S — CID 155515425

IUPAC2-(methylamino)-N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]acetamide
SMILESCNCC(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc(N3CCOC[C@@H]3C)n2)cc1
InChIInChI=1S/C20H27N5O4S/c1-14-12-29-9-8-25(14)18-10-17(13-30(3,27)28)23-20(24-18)15-4-6-16(7-5-15)22-19(26)11-21-2/h4-7,10,14,21H,8-9,11-13H2,1-3H3,(H,22,26)/t14-/m0/s1
InChIKeyXODXZJMPOZWNOP-AWEZNQCLSA-N
MW433.53 g/mol
LogP1.07
Rot. Bonds7

About 2-(methylamino)-N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]acetamide

2-(methylamino)-N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]acetamide (PubChem CID 155515425) has the molecular formula C20H27N5O4S and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-(methylamino)-N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(methylamino)-N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]acetamide
PubChem CID155515425
Molecular FormulaC20H27N5O4S
Molecular Weight433.53 g/mol
Exact Mass433.18
IUPAC Name2-(methylamino)-N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]acetamide
SMILESCNCC(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc(N3CCOC[C@@H]3C)n2)cc1
InChIInChI=1S/C20H27N5O4S/c1-14-12-29-9-8-25(14)18-10-17(13-30(3,27)28)23-20(24-18)15-4-6-16(7-5-15)22-19(26)11-21-2/h4-7,10,14,21H,8-9,11-13H2,1-3H3,(H,22,26)/t14-/m0/s1
InChIKeyXODXZJMPOZWNOP-AWEZNQCLSA-N
XLogP1.07
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]acetamide?
The IUPAC name of 2-(methylamino)-N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]acetamide (CID 155515425) is 2-(methylamino)-N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]acetamide.
What is the SMILES notation for 2-(methylamino)-N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]acetamide?
The canonical SMILES for 2-(methylamino)-N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]acetamide is CNCC(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc(N3CCOC[C@@H]3C)n2)cc1.
What is the InChIKey of 2-(methylamino)-N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]acetamide?
The InChIKey is XODXZJMPOZWNOP-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H27N5O4S/c1-14-12-29-9-8-25(14)18-10-17(13-30(3,27)28)23-20(24-18)15-4-6-16(7-5-15)22-19(26)11-21-2/h4-7,10,14,21H,8-9,11-13H2,1-3H3,(H,22,26)/t14-/m0/s1.
What are the key properties of 2-(methylamino)-N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]acetamide?
2-(methylamino)-N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]acetamide has a molecular weight of 433.53 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]acetamide is sourced from PubChem (CID 155515425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).