5-but-2-ynoxy-N-[(6-chloro-1H-indol-3-yl)sulfanyl]-4-ethylpyrimidin-2-amine

C18H17ClN4OS — CID 164907867

IUPAC5-but-2-ynoxy-N-[(6-chloro-1H-indol-3-yl)sulfanyl]-4-ethylpyrimidin-2-amine
SMILESCC#CCOc1cnc(NSc2c[nH]c3cc(Cl)ccc23)nc1CC
InChIInChI=1S/C18H17ClN4OS/c1-3-5-8-24-16-10-21-18(22-14(16)4-2)23-25-17-11-20-15-9-12(19)6-7-13(15)17/h6-7,9-11,20H,4,8H2,1-2H3,(H,21,22,23)
InChIKeyQSUIRYGBXMLCLG-UHFFFAOYSA-N
MW372.88 g/mol
LogP4.70
Rot. Bonds6

About 5-but-2-ynoxy-N-[(6-chloro-1H-indol-3-yl)sulfanyl]-4-ethylpyrimidin-2-amine

5-but-2-ynoxy-N-[(6-chloro-1H-indol-3-yl)sulfanyl]-4-ethylpyrimidin-2-amine (PubChem CID 164907867) has the molecular formula C18H17ClN4OS and a molecular weight of 372.88 g/mol. Its IUPAC name is 5-but-2-ynoxy-N-[(6-chloro-1H-indol-3-yl)sulfanyl]-4-ethylpyrimidin-2-amine.

Molecular Properties

Compound Name5-but-2-ynoxy-N-[(6-chloro-1H-indol-3-yl)sulfanyl]-4-ethylpyrimidin-2-amine
PubChem CID164907867
Molecular FormulaC18H17ClN4OS
Molecular Weight372.88 g/mol
Exact Mass372.08
IUPAC Name5-but-2-ynoxy-N-[(6-chloro-1H-indol-3-yl)sulfanyl]-4-ethylpyrimidin-2-amine
SMILESCC#CCOc1cnc(NSc2c[nH]c3cc(Cl)ccc23)nc1CC
InChIInChI=1S/C18H17ClN4OS/c1-3-5-8-24-16-10-21-18(22-14(16)4-2)23-25-17-11-20-15-9-12(19)6-7-13(15)17/h6-7,9-11,20H,4,8H2,1-2H3,(H,21,22,23)
InChIKeyQSUIRYGBXMLCLG-UHFFFAOYSA-N
XLogP4.70
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-chloro-1H-indol-3-yl)sulfanyl]-6-ethylpyridin-3-amine
CID 167205964
N-[(6-chloro-1H-indol-3-yl)sulfanyl]-5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-amine
CID 164908361
4-chloro-N-[(6-chloro-1H-indol-3-yl)sulfanyl]-5-propyl-1,2-thiazol-3-amine
CID 174183719
6-chloro-N-[5-(2,2-difluoroethoxy)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
CID 169225639
6-chloro-N-(4-ethyl-6-methoxy-5-methylpyrimidin-2-yl)-1H-indole-3-sulfonamide
CID 164907841
6-chloro-3-(2,2-dimethylpropyl)-1H-indole
CID 59153141
N-[(2-but-2-ynoxy-5-chlorophenyl)methyl]propan-2-amine
CID 62310320
6-chloro-N-[5-(3-fluoropropoxy)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
CID 164908450
6-chloro-N-[4-methoxy-5-(1,2,3,3-tetrafluoropropyl)pyrimidin-2-yl]-1H-indole-3-sulfonamide
CID 175471124
2-but-2-ynoxy-5-chlorobenzaldehyde
CID 62310355
N-(5-bromo-4-methoxypyrimidin-2-yl)-6-chloro-1H-indole-3-sulfonamide
CID 169225707
6-chloro-3-(ethoxymethyl)-1H-indole
CID 117178595

Frequently Asked Questions

What is the IUPAC name of 5-but-2-ynoxy-N-[(6-chloro-1H-indol-3-yl)sulfanyl]-4-ethylpyrimidin-2-amine?
The IUPAC name of 5-but-2-ynoxy-N-[(6-chloro-1H-indol-3-yl)sulfanyl]-4-ethylpyrimidin-2-amine (CID 164907867) is 5-but-2-ynoxy-N-[(6-chloro-1H-indol-3-yl)sulfanyl]-4-ethylpyrimidin-2-amine.
What is the SMILES notation for 5-but-2-ynoxy-N-[(6-chloro-1H-indol-3-yl)sulfanyl]-4-ethylpyrimidin-2-amine?
The canonical SMILES for 5-but-2-ynoxy-N-[(6-chloro-1H-indol-3-yl)sulfanyl]-4-ethylpyrimidin-2-amine is CC#CCOc1cnc(NSc2c[nH]c3cc(Cl)ccc23)nc1CC.
What is the InChIKey of 5-but-2-ynoxy-N-[(6-chloro-1H-indol-3-yl)sulfanyl]-4-ethylpyrimidin-2-amine?
The InChIKey is QSUIRYGBXMLCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4OS/c1-3-5-8-24-16-10-21-18(22-14(16)4-2)23-25-17-11-20-15-9-12(19)6-7-13(15)17/h6-7,9-11,20H,4,8H2,1-2H3,(H,21,22,23).
What are the key properties of 5-but-2-ynoxy-N-[(6-chloro-1H-indol-3-yl)sulfanyl]-4-ethylpyrimidin-2-amine?
5-but-2-ynoxy-N-[(6-chloro-1H-indol-3-yl)sulfanyl]-4-ethylpyrimidin-2-amine has a molecular weight of 372.88 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-2-ynoxy-N-[(6-chloro-1H-indol-3-yl)sulfanyl]-4-ethylpyrimidin-2-amine is sourced from PubChem (CID 164907867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).