[2-[[2-[4-(ethylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methoxy]-2-methylpropyl]-methylsulfanium

C24H36N5O3S+ — CID 143632983

IUPAC[2-[[2-[4-(ethylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methoxy]-2-methylpropyl]-methylsulfanium
SMILESCCNC(=O)Nc1ccc(-c2nc(COC(C)(C)C[SH+]C)cc(N3CCOC[C@@H]3C)n2)cc1
InChIInChI=1S/C24H35N5O3S/c1-6-25-23(30)27-19-9-7-18(8-10-19)22-26-20(15-32-24(3,4)16-33-5)13-21(28-22)29-11-12-31-14-17(29)2/h7-10,13,17H,6,11-12,14-16H2,1-5H3,(H2,25,27,30)/p+1/t17-/m0/s1
InChIKeyHNVQNACRKHFMOF-KRWDZBQOSA-O
MW474.65 g/mol
LogP3.25
Rot. Bonds9

About [2-[[2-[4-(ethylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methoxy]-2-methylpropyl]-methylsulfanium

[2-[[2-[4-(ethylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methoxy]-2-methylpropyl]-methylsulfanium (PubChem CID 143632983) has the molecular formula C24H36N5O3S+ and a molecular weight of 474.65 g/mol. Its IUPAC name is [2-[[2-[4-(ethylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methoxy]-2-methylpropyl]-methylsulfanium.

Molecular Properties

Compound Name[2-[[2-[4-(ethylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methoxy]-2-methylpropyl]-methylsulfanium
PubChem CID143632983
Molecular FormulaC24H36N5O3S+
Molecular Weight474.65 g/mol
Exact Mass474.25
IUPAC Name[2-[[2-[4-(ethylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methoxy]-2-methylpropyl]-methylsulfanium
SMILESCCNC(=O)Nc1ccc(-c2nc(COC(C)(C)C[SH+]C)cc(N3CCOC[C@@H]3C)n2)cc1
InChIInChI=1S/C24H35N5O3S/c1-6-25-23(30)27-19-9-7-18(8-10-19)22-26-20(15-32-24(3,4)16-33-5)13-21(28-22)29-11-12-31-14-17(29)2/h7-10,13,17H,6,11-12,14-16H2,1-5H3,(H2,25,27,30)/p+1/t17-/m0/s1
InChIKeyHNVQNACRKHFMOF-KRWDZBQOSA-O
XLogP3.25
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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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-[[dihydroxy(pyridin-4-yl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 59380102
1-[4-[4-(2-cyclopentylsulfanylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 143633174
1-[4-[4-(ethylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea
CID 71031466
1-ethyl-3-[4-[4-[2-(4-fluorophenyl)sulfonylpropan-2-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 57427817
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-ethyl-3-[4-[4-[2-(4-fluorophenyl)sulfinylpropan-2-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 143633078
1-ethyl-3-[3-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 57427636
1-[4-[6-(2,2-dimethylpropyl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 46912888
1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 57427793
N-[4-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfanyl]phenyl]acetamide
CID 59380092
1-ethyl-3-[4-[(8S)-7-ethyl-8-methyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 67478327

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[4-(ethylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methoxy]-2-methylpropyl]-methylsulfanium?
The IUPAC name of [2-[[2-[4-(ethylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methoxy]-2-methylpropyl]-methylsulfanium (CID 143632983) is [2-[[2-[4-(ethylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methoxy]-2-methylpropyl]-methylsulfanium.
What is the SMILES notation for [2-[[2-[4-(ethylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methoxy]-2-methylpropyl]-methylsulfanium?
The canonical SMILES for [2-[[2-[4-(ethylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methoxy]-2-methylpropyl]-methylsulfanium is CCNC(=O)Nc1ccc(-c2nc(COC(C)(C)C[SH+]C)cc(N3CCOC[C@@H]3C)n2)cc1.
What is the InChIKey of [2-[[2-[4-(ethylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methoxy]-2-methylpropyl]-methylsulfanium?
The InChIKey is HNVQNACRKHFMOF-KRWDZBQOSA-O. The full InChI is InChI=1S/C24H35N5O3S/c1-6-25-23(30)27-19-9-7-18(8-10-19)22-26-20(15-32-24(3,4)16-33-5)13-21(28-22)29-11-12-31-14-17(29)2/h7-10,13,17H,6,11-12,14-16H2,1-5H3,(H2,25,27,30)/p+1/t17-/m0/s1.
What are the key properties of [2-[[2-[4-(ethylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methoxy]-2-methylpropyl]-methylsulfanium?
[2-[[2-[4-(ethylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methoxy]-2-methylpropyl]-methylsulfanium has a molecular weight of 474.65 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[4-(ethylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methoxy]-2-methylpropyl]-methylsulfanium is sourced from PubChem (CID 143632983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).