1-[2-methoxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-methylurea

C20H27N5O5S — CID 57427629

IUPAC1-[2-methoxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc(N3CCOC[C@@H]3C)n2)cc1OC
InChIInChI=1S/C20H27N5O5S/c1-13-11-30-8-7-25(13)18-10-15(12-31(4,27)28)22-19(24-18)14-5-6-16(17(9-14)29-3)23-20(26)21-2/h5-6,9-10,13H,7-8,11-12H2,1-4H3,(H2,21,23,26)/t13-/m0/s1
InChIKeyMPDCAEABKKGDQK-ZDUSSCGKSA-N
MW449.53 g/mol
LogP1.67
Rot. Bonds6

About 1-[2-methoxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-methylurea

1-[2-methoxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-methylurea (PubChem CID 57427629) has the molecular formula C20H27N5O5S and a molecular weight of 449.53 g/mol. Its IUPAC name is 1-[2-methoxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-methoxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-methylurea
PubChem CID57427629
Molecular FormulaC20H27N5O5S
Molecular Weight449.53 g/mol
Exact Mass449.17
IUPAC Name1-[2-methoxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc(N3CCOC[C@@H]3C)n2)cc1OC
InChIInChI=1S/C20H27N5O5S/c1-13-11-30-8-7-25(13)18-10-15(12-31(4,27)28)22-19(24-18)14-5-6-16(17(9-14)29-3)23-20(26)21-2/h5-6,9-10,13H,7-8,11-12H2,1-4H3,(H2,21,23,26)/t13-/m0/s1
InChIKeyMPDCAEABKKGDQK-ZDUSSCGKSA-N
XLogP1.67
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-methylurea?
The IUPAC name of 1-[2-methoxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-methylurea (CID 57427629) is 1-[2-methoxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[2-methoxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-methylurea?
The canonical SMILES for 1-[2-methoxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-methylurea is CNC(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc(N3CCOC[C@@H]3C)n2)cc1OC.
What is the InChIKey of 1-[2-methoxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-methylurea?
The InChIKey is MPDCAEABKKGDQK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H27N5O5S/c1-13-11-30-8-7-25(13)18-10-15(12-31(4,27)28)22-19(24-18)14-5-6-16(17(9-14)29-3)23-20(26)21-2/h5-6,9-10,13H,7-8,11-12H2,1-4H3,(H2,21,23,26)/t13-/m0/s1.
What are the key properties of 1-[2-methoxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-methylurea?
1-[2-methoxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-methylurea has a molecular weight of 449.53 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-methylurea is sourced from PubChem (CID 57427629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).