2-[8-[3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)propyl]cycloocta-2,4,7-trien-1-yl]propanamide

C19H24ClN3OS — CID 163709663

IUPAC2-[8-[3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)propyl]cycloocta-2,4,7-trien-1-yl]propanamide
SMILESCSc1ncc(Cl)c(CCCC2=CCC=CC=CC2C(C)C(N)=O)n1
InChIInChI=1S/C19H24ClN3OS/c1-13(18(21)24)15-10-6-4-3-5-8-14(15)9-7-11-17-16(20)12-22-19(23-17)25-2/h3-4,6,8,10,12-13,15H,5,7,9,11H2,1-2H3,(H2,21,24)
InChIKeyKICAATGZGSORBZ-UHFFFAOYSA-N
MW377.94 g/mol
LogP4.35
Rot. Bonds7

About 2-[8-[3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)propyl]cycloocta-2,4,7-trien-1-yl]propanamide

2-[8-[3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)propyl]cycloocta-2,4,7-trien-1-yl]propanamide (PubChem CID 163709663) has the molecular formula C19H24ClN3OS and a molecular weight of 377.94 g/mol. Its IUPAC name is 2-[8-[3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)propyl]cycloocta-2,4,7-trien-1-yl]propanamide.

Molecular Properties

Compound Name2-[8-[3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)propyl]cycloocta-2,4,7-trien-1-yl]propanamide
PubChem CID163709663
Molecular FormulaC19H24ClN3OS
Molecular Weight377.94 g/mol
Exact Mass377.13
IUPAC Name2-[8-[3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)propyl]cycloocta-2,4,7-trien-1-yl]propanamide
SMILESCSc1ncc(Cl)c(CCCC2=CCC=CC=CC2C(C)C(N)=O)n1
InChIInChI=1S/C19H24ClN3OS/c1-13(18(21)24)15-10-6-4-3-5-8-14(15)9-7-11-17-16(20)12-22-19(23-17)25-2/h3-4,6,8,10,12-13,15H,5,7,9,11H2,1-2H3,(H2,21,24)
InChIKeyKICAATGZGSORBZ-UHFFFAOYSA-N
XLogP4.35
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.94
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(2,5-Dichloropyrimidin-4-yl)propyl]-5-fluorocyclohexa-1,3-diene-1-carboxamide
CID 149966253
1-[(2E,4Z)-4-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-3-yl]cyclopropane-1-carboxamide
CID 144572125
(Z)-3-[(Z)-5-(2,5-dichloropyrimidin-4-yl)pent-2-en-3-yl]-2-methylhex-3-enamide
CID 144572132
1-[(2Z,4E)-3-[2-(2,5-dichloropyrimidin-4-yl)ethyl]hepta-2,4-dien-4-yl]cyclopropane-1-carbaldehyde;methanamine
CID 144572142
2-[6-[2-(2,5-Dichloropyrimidin-4-yl)ethyl]cyclohexa-1,5-dien-1-yl]propanamide
CID 144572145
1-[6-[2-(2,5-Dichloropyrimidin-4-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclopropane-1-carboxamide
CID 144572171
2-[6-[2-(2,5-Dichloropyrimidin-4-yl)ethyl]cyclohexa-1,3-dien-1-yl]acetamide
CID 164172477

Frequently Asked Questions

What is the IUPAC name of 2-[8-[3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)propyl]cycloocta-2,4,7-trien-1-yl]propanamide?
The IUPAC name of 2-[8-[3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)propyl]cycloocta-2,4,7-trien-1-yl]propanamide (CID 163709663) is 2-[8-[3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)propyl]cycloocta-2,4,7-trien-1-yl]propanamide.
What is the SMILES notation for 2-[8-[3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)propyl]cycloocta-2,4,7-trien-1-yl]propanamide?
The canonical SMILES for 2-[8-[3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)propyl]cycloocta-2,4,7-trien-1-yl]propanamide is CSc1ncc(Cl)c(CCCC2=CCC=CC=CC2C(C)C(N)=O)n1.
What is the InChIKey of 2-[8-[3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)propyl]cycloocta-2,4,7-trien-1-yl]propanamide?
The InChIKey is KICAATGZGSORBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3OS/c1-13(18(21)24)15-10-6-4-3-5-8-14(15)9-7-11-17-16(20)12-22-19(23-17)25-2/h3-4,6,8,10,12-13,15H,5,7,9,11H2,1-2H3,(H2,21,24).
What are the key properties of 2-[8-[3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)propyl]cycloocta-2,4,7-trien-1-yl]propanamide?
2-[8-[3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)propyl]cycloocta-2,4,7-trien-1-yl]propanamide has a molecular weight of 377.94 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)propyl]cycloocta-2,4,7-trien-1-yl]propanamide is sourced from PubChem (CID 163709663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).