(2,2-dimethylpropanoylamino)-[1-[2-iodo-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxidosulfanium

C17H25IN4O3S — CID 174237267

IUPAC(2,2-dimethylpropanoylamino)-[1-[2-iodo-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxidosulfanium
SMILESCC1COCCN1c1cc(C2([S+]([O-])NC(=O)C(C)(C)C)CC2)nc(I)n1
InChIInChI=1S/C17H25IN4O3S/c1-11-10-25-8-7-22(11)13-9-12(19-15(18)20-13)17(5-6-17)26(24)21-14(23)16(2,3)4/h9,11H,5-8,10H2,1-4H3,(H,21,23)
InChIKeyLMVRWWUKDVPQHN-UHFFFAOYSA-N
MW492.38 g/mol
LogP2.12
Rot. Bonds4

About (2,2-dimethylpropanoylamino)-[1-[2-iodo-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxidosulfanium

(2,2-dimethylpropanoylamino)-[1-[2-iodo-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxidosulfanium (PubChem CID 174237267) has the molecular formula C17H25IN4O3S and a molecular weight of 492.38 g/mol. Its IUPAC name is (2,2-dimethylpropanoylamino)-[1-[2-iodo-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxidosulfanium.

Molecular Properties

Compound Name(2,2-dimethylpropanoylamino)-[1-[2-iodo-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxidosulfanium
PubChem CID174237267
Molecular FormulaC17H25IN4O3S
Molecular Weight492.38 g/mol
Exact Mass492.07
IUPAC Name(2,2-dimethylpropanoylamino)-[1-[2-iodo-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxidosulfanium
SMILESCC1COCCN1c1cc(C2([S+]([O-])NC(=O)C(C)(C)C)CC2)nc(I)n1
InChIInChI=1S/C17H25IN4O3S/c1-11-10-25-8-7-22(11)13-9-12(19-15(18)20-13)17(5-6-17)26(24)21-14(23)16(2,3)4/h9,11H,5-8,10H2,1-4H3,(H,21,23)
InChIKeyLMVRWWUKDVPQHN-UHFFFAOYSA-N
XLogP2.12
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.38
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[tert-butyl-[[2-iodo-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]methyl]-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide
CID 174232029
2-[4-chloro-6-(3-methylmorpholin-4-yl)-2-pyridinyl]propan-2-ol
CID 166983217
N-[[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methylidene-oxo-λ6-sulfanyl]-2,2,2-trifluoroacetamide
CID 123461629
N-[1-[2-chloro-3-methyl-6-(3-methylmorpholin-4-yl)-4-pyridinyl]cyclopropyl]oxymethanamine
CID 166928271
imino-methyl-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-methylsulfanylpyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane
CID 166756222
CID 167996467
CID 167996467
6-[(3R)-3-methylmorpholin-4-yl]pyridine-2-carboxylic acid
CID 94378498
3-tert-butyl-5-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylic acid
CID 170305527
tert-butyl N-[8-bromo-6-[(3S)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 178009170
4-(4-chloro-6-methyl-2-pyridinyl)-3-methylmorpholine
CID 166928502
tert-butyl N-[5-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-4-pyridinyl]carbamate
CID 162439842
[1-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopentyl]methanesulfinic acid
CID 174603748

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethylpropanoylamino)-[1-[2-iodo-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxidosulfanium?
The IUPAC name of (2,2-dimethylpropanoylamino)-[1-[2-iodo-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxidosulfanium (CID 174237267) is (2,2-dimethylpropanoylamino)-[1-[2-iodo-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxidosulfanium.
What is the SMILES notation for (2,2-dimethylpropanoylamino)-[1-[2-iodo-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxidosulfanium?
The canonical SMILES for (2,2-dimethylpropanoylamino)-[1-[2-iodo-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxidosulfanium is CC1COCCN1c1cc(C2([S+]([O-])NC(=O)C(C)(C)C)CC2)nc(I)n1.
What is the InChIKey of (2,2-dimethylpropanoylamino)-[1-[2-iodo-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxidosulfanium?
The InChIKey is LMVRWWUKDVPQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25IN4O3S/c1-11-10-25-8-7-22(11)13-9-12(19-15(18)20-13)17(5-6-17)26(24)21-14(23)16(2,3)4/h9,11H,5-8,10H2,1-4H3,(H,21,23).
What are the key properties of (2,2-dimethylpropanoylamino)-[1-[2-iodo-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxidosulfanium?
(2,2-dimethylpropanoylamino)-[1-[2-iodo-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxidosulfanium has a molecular weight of 492.38 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethylpropanoylamino)-[1-[2-iodo-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxidosulfanium is sourced from PubChem (CID 174237267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).