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

C25H29N5O5S — CID 57427623

IUPAC1-(4-methoxyphenyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(-c3nc(CS(C)(=O)=O)cc(N4CCOC[C@@H]4C)n3)cc2)cc1
InChIInChI=1S/C25H29N5O5S/c1-17-15-35-13-12-30(17)23-14-21(16-36(3,32)33)26-24(29-23)18-4-6-19(7-5-18)27-25(31)28-20-8-10-22(34-2)11-9-20/h4-11,14,17H,12-13,15-16H2,1-3H3,(H2,27,28,31)/t17-/m0/s1
InChIKeyNQBNUOGVLSHAST-KRWDZBQOSA-N
MW511.60 g/mol
LogP3.57
Rot. Bonds7

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

1-(4-methoxyphenyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea (PubChem CID 57427623) has the molecular formula C25H29N5O5S and a molecular weight of 511.60 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
PubChem CID57427623
Molecular FormulaC25H29N5O5S
Molecular Weight511.60 g/mol
Exact Mass511.19
IUPAC Name1-(4-methoxyphenyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(-c3nc(CS(C)(=O)=O)cc(N4CCOC[C@@H]4C)n3)cc2)cc1
InChIInChI=1S/C25H29N5O5S/c1-17-15-35-13-12-30(17)23-14-21(16-36(3,32)33)26-24(29-23)18-4-6-19(7-5-18)27-25(31)28-20-8-10-22(34-2)11-9-20/h4-11,14,17H,12-13,15-16H2,1-3H3,(H2,27,28,31)/t17-/m0/s1
InChIKeyNQBNUOGVLSHAST-KRWDZBQOSA-N
XLogP3.57
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea (CID 57427623) is 1-(4-methoxyphenyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea is COc1ccc(NC(=O)Nc2ccc(-c3nc(CS(C)(=O)=O)cc(N4CCOC[C@@H]4C)n3)cc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea?
The InChIKey is NQBNUOGVLSHAST-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H29N5O5S/c1-17-15-35-13-12-30(17)23-14-21(16-36(3,32)33)26-24(29-23)18-4-6-19(7-5-18)27-25(31)28-20-8-10-22(34-2)11-9-20/h4-11,14,17H,12-13,15-16H2,1-3H3,(H2,27,28,31)/t17-/m0/s1.
What are the key properties of 1-(4-methoxyphenyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea?
1-(4-methoxyphenyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea has a molecular weight of 511.60 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 57427623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).