[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-ethylsulfanium

C22H33N6O2S+ — CID 143633229

IUPAC[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-ethylsulfanium
SMILESCC[SH+]Cc1cc(N2CCOCC2)nc(-c2ccc(NC(=O)NCCN(C)C)cc2)n1
InChIInChI=1S/C22H32N6O2S/c1-4-31-16-19-15-20(28-11-13-30-14-12-28)26-21(24-19)17-5-7-18(8-6-17)25-22(29)23-9-10-27(2)3/h5-8,15H,4,9-14,16H2,1-3H3,(H2,23,25,29)/p+1
InChIKeyVNYMYSKCUQRFJN-UHFFFAOYSA-O
MW445.61 g/mol
LogP2.00
Rot. Bonds9

About [2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-ethylsulfanium

[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-ethylsulfanium (PubChem CID 143633229) has the molecular formula C22H33N6O2S+ and a molecular weight of 445.61 g/mol. Its IUPAC name is [2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-ethylsulfanium.

Molecular Properties

Compound Name[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-ethylsulfanium
PubChem CID143633229
Molecular FormulaC22H33N6O2S+
Molecular Weight445.61 g/mol
Exact Mass445.24
IUPAC Name[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-ethylsulfanium
SMILESCC[SH+]Cc1cc(N2CCOCC2)nc(-c2ccc(NC(=O)NCCN(C)C)cc2)n1
InChIInChI=1S/C22H32N6O2S/c1-4-31-16-19-15-20(28-11-13-30-14-12-28)26-21(24-19)17-5-7-18(8-6-17)25-22(29)23-9-10-27(2)3/h5-8,15H,4,9-14,16H2,1-3H3,(H2,23,25,29)/p+1
InChIKeyVNYMYSKCUQRFJN-UHFFFAOYSA-O
XLogP2.00
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 52.00
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-(cyclopropylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 143633302
[1-[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclobutyl]-methylsulfanium
CID 163673929
[2-[4-(ethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-propan-2-ylsulfanium
CID 143633058
1-[2-(dimethylamino)ethyl]-3-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea
CID 44515081
1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
CID 59380093
1-[2-(dimethylamino)ethyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 57427777
N-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-2-(dimethylamino)acetamide
CID 59535895
1-[4-[4-(cyclohexylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 57462724
1-tert-butyl-3-[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 143633340
1-(2-hydroxyethyl)-1-methyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 68707716
N-[2-[[6-morpholin-4-yl-2-[4-(phenylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide
CID 70302898
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-ethylurea
CID 44514481

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-ethylsulfanium?
The IUPAC name of [2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-ethylsulfanium (CID 143633229) is [2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-ethylsulfanium.
What is the SMILES notation for [2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-ethylsulfanium?
The canonical SMILES for [2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-ethylsulfanium is CC[SH+]Cc1cc(N2CCOCC2)nc(-c2ccc(NC(=O)NCCN(C)C)cc2)n1.
What is the InChIKey of [2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-ethylsulfanium?
The InChIKey is VNYMYSKCUQRFJN-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H32N6O2S/c1-4-31-16-19-15-20(28-11-13-30-14-12-28)26-21(24-19)17-5-7-18(8-6-17)25-22(29)23-9-10-27(2)3/h5-8,15H,4,9-14,16H2,1-3H3,(H2,23,25,29)/p+1.
What are the key properties of [2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-ethylsulfanium?
[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-ethylsulfanium has a molecular weight of 445.61 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-ethylsulfanium is sourced from PubChem (CID 143633229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).