1-[4-[4-(ethylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea

C22H31N5O4S — CID 71031466

IUPAC1-[4-[4-(ethylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea
SMILESCCCNC(=O)Nc1ccc(-c2nc(CS(=O)(=O)CC)cc(N3CCOC[C@@H]3C)n2)cc1
InChIInChI=1S/C22H31N5O4S/c1-4-10-23-22(28)25-18-8-6-17(7-9-18)21-24-19(15-32(29,30)5-2)13-20(26-21)27-11-12-31-14-16(27)3/h6-9,13,16H,4-5,10-12,14-15H2,1-3H3,(H2,23,25,28)/t16-/m0/s1
InChIKeyBQQLUTPENNTULR-INIZCTEOSA-N
MW461.59 g/mol
LogP2.83
Rot. Bonds8

About 1-[4-[4-(ethylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea

1-[4-[4-(ethylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea (PubChem CID 71031466) has the molecular formula C22H31N5O4S and a molecular weight of 461.59 g/mol. Its IUPAC name is 1-[4-[4-(ethylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea.

Molecular Properties

Compound Name1-[4-[4-(ethylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea
PubChem CID71031466
Molecular FormulaC22H31N5O4S
Molecular Weight461.59 g/mol
Exact Mass461.21
IUPAC Name1-[4-[4-(ethylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea
SMILESCCCNC(=O)Nc1ccc(-c2nc(CS(=O)(=O)CC)cc(N3CCOC[C@@H]3C)n2)cc1
InChIInChI=1S/C22H31N5O4S/c1-4-10-23-22(28)25-18-8-6-17(7-9-18)21-24-19(15-32(29,30)5-2)13-20(26-21)27-11-12-31-14-16(27)3/h6-9,13,16H,4-5,10-12,14-15H2,1-3H3,(H2,23,25,28)/t16-/m0/s1
InChIKeyBQQLUTPENNTULR-INIZCTEOSA-N
XLogP2.83
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[4-(tert-butylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 59379978
1-[4-[4-(1-cyclopentylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea
CID 68955563
1-[4-[4-(cyclohexylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 57462724
1-[2-(dimethylamino)ethyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 57427777
1-[4-[4-[[dihydroxy(pyridin-4-yl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 59380102
2-[[2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]-N-methylacetamide
CID 68712481
(3S)-4-[6-(ethylsulfonylmethyl)-2-phenylpyrimidin-4-yl]-3-methylmorpholine
CID 141203713
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methyl-1,3-thiazol-2-yl)sulfonylmethyl]pyrimidin-2-yl]phenyl]urea
CID 57462731
1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-propylurea
CID 68843193
N-[2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide
CID 59379936
3-[4-[4-(cyanomethylsulfonylmethyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,1-dimethylurea
CID 24803174
2-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanamide
CID 68861776

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(ethylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea?
The IUPAC name of 1-[4-[4-(ethylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea (CID 71031466) is 1-[4-[4-(ethylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea.
What is the SMILES notation for 1-[4-[4-(ethylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea?
The canonical SMILES for 1-[4-[4-(ethylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea is CCCNC(=O)Nc1ccc(-c2nc(CS(=O)(=O)CC)cc(N3CCOC[C@@H]3C)n2)cc1.
What is the InChIKey of 1-[4-[4-(ethylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea?
The InChIKey is BQQLUTPENNTULR-INIZCTEOSA-N. The full InChI is InChI=1S/C22H31N5O4S/c1-4-10-23-22(28)25-18-8-6-17(7-9-18)21-24-19(15-32(29,30)5-2)13-20(26-21)27-11-12-31-14-16(27)3/h6-9,13,16H,4-5,10-12,14-15H2,1-3H3,(H2,23,25,28)/t16-/m0/s1.
What are the key properties of 1-[4-[4-(ethylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea?
1-[4-[4-(ethylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea has a molecular weight of 461.59 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(ethylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea is sourced from PubChem (CID 71031466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).