[1-[[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamoyl]pyrrolidin-3-yl]-oxosulfanium

C21H26N5O3S2+ — CID 143633333

IUPAC[1-[[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamoyl]pyrrolidin-3-yl]-oxosulfanium
SMILESCSCc1cc(N2CCOCC2)nc(-c2ccc(NC(=O)N3CCC([S+]=O)C3)cc2)n1
InChIInChI=1S/C21H25N5O3S2/c1-30-14-17-12-19(25-8-10-29-11-9-25)24-20(22-17)15-2-4-16(5-3-15)23-21(27)26-7-6-18(13-26)31-28/h2-5,12,18H,6-11,13-14H2,1H3/p+1
InChIKeyONSKVFGNQPQBQY-UHFFFAOYSA-O
MW460.61 g/mol
LogP2.88
Rot. Bonds6

About [1-[[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamoyl]pyrrolidin-3-yl]-oxosulfanium

[1-[[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamoyl]pyrrolidin-3-yl]-oxosulfanium (PubChem CID 143633333) has the molecular formula C21H26N5O3S2+ and a molecular weight of 460.61 g/mol. Its IUPAC name is [1-[[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamoyl]pyrrolidin-3-yl]-oxosulfanium.

Molecular Properties

Compound Name[1-[[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamoyl]pyrrolidin-3-yl]-oxosulfanium
PubChem CID143633333
Molecular FormulaC21H26N5O3S2+
Molecular Weight460.61 g/mol
Exact Mass460.15
IUPAC Name[1-[[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamoyl]pyrrolidin-3-yl]-oxosulfanium
SMILESCSCc1cc(N2CCOCC2)nc(-c2ccc(NC(=O)N3CCC([S+]=O)C3)cc2)n1
InChIInChI=1S/C21H25N5O3S2/c1-30-14-17-12-19(25-8-10-29-11-9-25)24-20(22-17)15-2-4-16(5-3-15)23-21(27)26-7-6-18(13-26)31-28/h2-5,12,18H,6-11,13-14H2,1H3/p+1
InChIKeyONSKVFGNQPQBQY-UHFFFAOYSA-O
XLogP2.88
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]acetamide
CID 143742096
1-tert-butyl-3-[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 143633340
N-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-4-hydroxypiperidine-1-carboxamide
CID 59379905
6-cyano-N-[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]pyridine-3-carboxamide
CID 143742093
1-[4-[4-(cyclopropylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 143633302
formamide;4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-N-(2-morpholin-4-ylethyl)aniline
CID 143633375
2-methylsulfonyl-N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]acetamide
CID 25168049
1-cyclopropyl-3-[4-[4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 143633036
1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-(1,3-thiazol-2-ylsulfanylmethyl)pyrimidin-2-yl]phenyl]urea
CID 143633276
N-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-2-(dimethylamino)acetamide
CID 59535895
[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-ethylsulfanium
CID 143633229
1-[4-[4-[(1-methylpiperidin-4-yl)oxymethyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-phenylurea
CID 70305425

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamoyl]pyrrolidin-3-yl]-oxosulfanium?
The IUPAC name of [1-[[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamoyl]pyrrolidin-3-yl]-oxosulfanium (CID 143633333) is [1-[[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamoyl]pyrrolidin-3-yl]-oxosulfanium.
What is the SMILES notation for [1-[[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamoyl]pyrrolidin-3-yl]-oxosulfanium?
The canonical SMILES for [1-[[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamoyl]pyrrolidin-3-yl]-oxosulfanium is CSCc1cc(N2CCOCC2)nc(-c2ccc(NC(=O)N3CCC([S+]=O)C3)cc2)n1.
What is the InChIKey of [1-[[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamoyl]pyrrolidin-3-yl]-oxosulfanium?
The InChIKey is ONSKVFGNQPQBQY-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N5O3S2/c1-30-14-17-12-19(25-8-10-29-11-9-25)24-20(22-17)15-2-4-16(5-3-15)23-21(27)26-7-6-18(13-26)31-28/h2-5,12,18H,6-11,13-14H2,1H3/p+1.
What are the key properties of [1-[[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamoyl]pyrrolidin-3-yl]-oxosulfanium?
[1-[[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamoyl]pyrrolidin-3-yl]-oxosulfanium has a molecular weight of 460.61 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamoyl]pyrrolidin-3-yl]-oxosulfanium is sourced from PubChem (CID 143633333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).