[2-[4-(ethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-propan-2-ylsulfanium

C21H30N5O2S+ — CID 143633058

IUPAC[2-[4-(ethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-propan-2-ylsulfanium
SMILESCCNC(=O)Nc1ccc(-c2nc(C[SH+]C(C)C)cc(N3CCOCC3)n2)cc1
InChIInChI=1S/C21H29N5O2S/c1-4-22-21(27)24-17-7-5-16(6-8-17)20-23-18(14-29-15(2)3)13-19(25-20)26-9-11-28-12-10-26/h5-8,13,15H,4,9-12,14H2,1-3H3,(H2,22,24,27)/p+1
InChIKeyKDVLLEJTMDQXJF-UHFFFAOYSA-O
MW416.57 g/mol
LogP2.84
Rot. Bonds7

About [2-[4-(ethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-propan-2-ylsulfanium

[2-[4-(ethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-propan-2-ylsulfanium (PubChem CID 143633058) has the molecular formula C21H30N5O2S+ and a molecular weight of 416.57 g/mol. Its IUPAC name is [2-[4-(ethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-propan-2-ylsulfanium.

Molecular Properties

Compound Name[2-[4-(ethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-propan-2-ylsulfanium
PubChem CID143633058
Molecular FormulaC21H30N5O2S+
Molecular Weight416.57 g/mol
Exact Mass416.21
IUPAC Name[2-[4-(ethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-propan-2-ylsulfanium
SMILESCCNC(=O)Nc1ccc(-c2nc(C[SH+]C(C)C)cc(N3CCOCC3)n2)cc1
InChIInChI=1S/C21H29N5O2S/c1-4-22-21(27)24-17-7-5-16(6-8-17)20-23-18(14-29-15(2)3)13-19(25-20)26-9-11-28-12-10-26/h5-8,13,15H,4,9-12,14H2,1-3H3,(H2,22,24,27)/p+1
InChIKeyKDVLLEJTMDQXJF-UHFFFAOYSA-O
XLogP2.84
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-ethylsulfanium
CID 143633229
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-ethylurea
CID 44514481
1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(1-hydroxypropan-2-yl)urea
CID 59379875
1-tert-butyl-3-[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 143633340
1-cyclobutyl-3-[4-[4-morpholin-4-yl-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 143633200
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-[4-[4-(cyclopropylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 143633302
1-ethyl-3-[4-(4-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-2-yl)phenyl]urea
CID 91294724
2-methylsulfonyl-N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]acetamide
CID 25168049
N-[2-[[6-morpholin-4-yl-2-[4-(phenylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide
CID 70302898
2-cyano-N-[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]acetamide
CID 143742096
1-[4-[4-[[dihydroxy(pyridin-4-yl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 59380102

Frequently Asked Questions

What is the IUPAC name of [2-[4-(ethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-propan-2-ylsulfanium?
The IUPAC name of [2-[4-(ethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-propan-2-ylsulfanium (CID 143633058) is [2-[4-(ethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-propan-2-ylsulfanium.
What is the SMILES notation for [2-[4-(ethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-propan-2-ylsulfanium?
The canonical SMILES for [2-[4-(ethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-propan-2-ylsulfanium is CCNC(=O)Nc1ccc(-c2nc(C[SH+]C(C)C)cc(N3CCOCC3)n2)cc1.
What is the InChIKey of [2-[4-(ethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-propan-2-ylsulfanium?
The InChIKey is KDVLLEJTMDQXJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H29N5O2S/c1-4-22-21(27)24-17-7-5-16(6-8-17)20-23-18(14-29-15(2)3)13-19(25-20)26-9-11-28-12-10-26/h5-8,13,15H,4,9-12,14H2,1-3H3,(H2,22,24,27)/p+1.
What are the key properties of [2-[4-(ethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-propan-2-ylsulfanium?
[2-[4-(ethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-propan-2-ylsulfanium has a molecular weight of 416.57 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(ethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-propan-2-ylsulfanium is sourced from PubChem (CID 143633058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).