[1-[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclobutyl]-methylsulfanium

C24H35N6O2S+ — CID 163673929

IUPAC[1-[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclobutyl]-methylsulfanium
SMILESC[SH+]C1(c2cc(N3CCOCC3)nc(-c3ccc(NC(=O)NCCN(C)C)cc3)n2)CCC1
InChIInChI=1S/C24H34N6O2S/c1-29(2)12-11-25-23(31)26-19-7-5-18(6-8-19)22-27-20(24(33-3)9-4-10-24)17-21(28-22)30-13-15-32-16-14-30/h5-8,17H,4,9-16H2,1-3H3,(H2,25,26,31)/p+1
InChIKeyJEZMRZSWKWIHPV-UHFFFAOYSA-O
MW471.65 g/mol
LogP2.49
Rot. Bonds8

About [1-[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclobutyl]-methylsulfanium

[1-[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclobutyl]-methylsulfanium (PubChem CID 163673929) has the molecular formula C24H35N6O2S+ and a molecular weight of 471.65 g/mol. Its IUPAC name is [1-[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclobutyl]-methylsulfanium.

Molecular Properties

Compound Name[1-[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclobutyl]-methylsulfanium
PubChem CID163673929
Molecular FormulaC24H35N6O2S+
Molecular Weight471.65 g/mol
Exact Mass471.25
IUPAC Name[1-[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclobutyl]-methylsulfanium
SMILESC[SH+]C1(c2cc(N3CCOCC3)nc(-c3ccc(NC(=O)NCCN(C)C)cc3)n2)CCC1
InChIInChI=1S/C24H34N6O2S/c1-29(2)12-11-25-23(31)26-19-7-5-18(6-8-19)22-27-20(24(33-3)9-4-10-24)17-21(28-22)30-13-15-32-16-14-30/h5-8,17H,4,9-16H2,1-3H3,(H2,25,26,31)/p+1
InChIKeyJEZMRZSWKWIHPV-UHFFFAOYSA-O
XLogP2.49
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 52.49
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

[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-ethylsulfanium
CID 143633229
1-[4-[4-(cyclopropylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 143633302
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-(1-cyclopropylsulfanylcyclopentyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(3-hydroxypropyl)urea
CID 143741410
1-methyl-3-[4-[4-[1-(morpholine-4-carbonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 143741375
1-[4-[4-[1-(1-cyclopropylprop-2-enylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
CID 174618802
[1-[2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclopropyl]methanesulfinic acid
CID 175375272
1-[(dimethylamino)methyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea
CID 68955763
[2-[4-(ethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-propan-2-ylsulfanium
CID 143633058
1-[4-[4-(2-cyclopentylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 57462702
1-[4-[4-(cyclohexylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 57462724
4-[4-[4-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-methyl-1,4-diazepane-1-carboxamide
CID 66585990

Frequently Asked Questions

What is the IUPAC name of [1-[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclobutyl]-methylsulfanium?
The IUPAC name of [1-[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclobutyl]-methylsulfanium (CID 163673929) is [1-[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclobutyl]-methylsulfanium.
What is the SMILES notation for [1-[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclobutyl]-methylsulfanium?
The canonical SMILES for [1-[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclobutyl]-methylsulfanium is C[SH+]C1(c2cc(N3CCOCC3)nc(-c3ccc(NC(=O)NCCN(C)C)cc3)n2)CCC1.
What is the InChIKey of [1-[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclobutyl]-methylsulfanium?
The InChIKey is JEZMRZSWKWIHPV-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H34N6O2S/c1-29(2)12-11-25-23(31)26-19-7-5-18(6-8-19)22-27-20(24(33-3)9-4-10-24)17-21(28-22)30-13-15-32-16-14-30/h5-8,17H,4,9-16H2,1-3H3,(H2,25,26,31)/p+1.
What are the key properties of [1-[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclobutyl]-methylsulfanium?
[1-[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclobutyl]-methylsulfanium has a molecular weight of 471.65 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]cyclobutyl]-methylsulfanium is sourced from PubChem (CID 163673929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).