2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-(3-propan-2-yloxypropyl)acetamide

C20H27ClN4O2S — CID 24670123

IUPAC2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-(3-propan-2-yloxypropyl)acetamide
SMILESCCc1nc(SCC(=O)NCCCOC(C)C)nc(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H27ClN4O2S/c1-4-16-18(14-6-8-15(21)9-7-14)19(22)25-20(24-16)28-12-17(26)23-10-5-11-27-13(2)3/h6-9,13H,4-5,10-12H2,1-3H3,(H,23,26)(H2,22,24,25)
InChIKeyNBUGLEFFWDRAHP-UHFFFAOYSA-N
MW422.98 g/mol
LogP3.96
Rot. Bonds10

About 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-(3-propan-2-yloxypropyl)acetamide

2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-(3-propan-2-yloxypropyl)acetamide (PubChem CID 24670123) has the molecular formula C20H27ClN4O2S and a molecular weight of 422.98 g/mol. Its IUPAC name is 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-(3-propan-2-yloxypropyl)acetamide.

Molecular Properties

Compound Name2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-(3-propan-2-yloxypropyl)acetamide
PubChem CID24670123
Molecular FormulaC20H27ClN4O2S
Molecular Weight422.98 g/mol
Exact Mass422.15
IUPAC Name2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-(3-propan-2-yloxypropyl)acetamide
SMILESCCc1nc(SCC(=O)NCCCOC(C)C)nc(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H27ClN4O2S/c1-4-16-18(14-6-8-15(21)9-7-14)19(22)25-20(24-16)28-12-17(26)23-10-5-11-27-13(2)3/h6-9,13H,4-5,10-12H2,1-3H3,(H,23,26)(H2,22,24,25)
InChIKeyNBUGLEFFWDRAHP-UHFFFAOYSA-N
XLogP3.96
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylacetyl]-4-chlorobenzohydrazide
CID 24670056
methyl 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylpropanoate
CID 24670032
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide
CID 17455384
2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 24670096
2-(4-chloroanilino)-N-(3-propan-2-yloxypropyl)acetamide
CID 39385075
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide
CID 8582166
(1S)-2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-1-phenylethanol
CID 25331771
2-(4-amino-2-fluorophenyl)sulfanyl-N-(3-propan-2-yloxypropyl)acetamide
CID 43303642
4-chloro-N-[3-oxo-3-(3-propan-2-yloxypropylamino)propyl]benzamide
CID 30877404
2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 32889749
2-(7-chloro-1-methyl-2-oxoquinolin-4-yl)sulfanyl-N-(3-propan-2-yloxypropyl)acetamide
CID 15995874
4-(4-chlorophenoxy)-N-(3-propan-2-yloxypropyl)butanamide
CID 21367640

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-(3-propan-2-yloxypropyl)acetamide?
The IUPAC name of 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-(3-propan-2-yloxypropyl)acetamide (CID 24670123) is 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-(3-propan-2-yloxypropyl)acetamide.
What is the SMILES notation for 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-(3-propan-2-yloxypropyl)acetamide?
The canonical SMILES for 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-(3-propan-2-yloxypropyl)acetamide is CCc1nc(SCC(=O)NCCCOC(C)C)nc(N)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-(3-propan-2-yloxypropyl)acetamide?
The InChIKey is NBUGLEFFWDRAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O2S/c1-4-16-18(14-6-8-15(21)9-7-14)19(22)25-20(24-16)28-12-17(26)23-10-5-11-27-13(2)3/h6-9,13H,4-5,10-12H2,1-3H3,(H,23,26)(H2,22,24,25).
What are the key properties of 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-(3-propan-2-yloxypropyl)acetamide?
2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-(3-propan-2-yloxypropyl)acetamide has a molecular weight of 422.98 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-(3-propan-2-yloxypropyl)acetamide is sourced from PubChem (CID 24670123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).