N-tert-butyl-2-[5-butyl-4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide

C21H29N3O3S — CID 135512330

IUPACN-tert-butyl-2-[5-butyl-4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide
SMILESCCCCc1c(O)nc(SCC(=O)NC(C)(C)C)n(-c2ccccc2C)c1=O
InChIInChI=1S/C21H29N3O3S/c1-6-7-11-15-18(26)22-20(28-13-17(25)23-21(3,4)5)24(19(15)27)16-12-9-8-10-14(16)2/h8-10,12,26H,6-7,11,13H2,1-5H3,(H,23,25)
InChIKeyDZJSFPCMPQTPOY-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.60
Rot. Bonds7

About N-tert-butyl-2-[5-butyl-4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide

N-tert-butyl-2-[5-butyl-4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 135512330) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is N-tert-butyl-2-[5-butyl-4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[5-butyl-4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide
PubChem CID135512330
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC NameN-tert-butyl-2-[5-butyl-4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide
SMILESCCCCc1c(O)nc(SCC(=O)NC(C)(C)C)n(-c2ccccc2C)c1=O
InChIInChI=1S/C21H29N3O3S/c1-6-7-11-15-18(26)22-20(28-13-17(25)23-21(3,4)5)24(19(15)27)16-12-9-8-10-14(16)2/h8-10,12,26H,6-7,11,13H2,1-5H3,(H,23,25)
InChIKeyDZJSFPCMPQTPOY-UHFFFAOYSA-N
XLogP3.60
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-butyl-6-hydroxy-3-(2-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one
CID 135449564
5-ethyl-6-hydroxy-3-(2-methylphenyl)-2-phenacylsulfanylpyrimidin-4-one
CID 135459335
N-butyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588355
2-[5-benzyl-4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
CID 135427411
N-butyl-2-[3-(2-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50926147
N-(2-methylbutan-2-yl)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 27939977
N'-acetyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetohydrazide
CID 8873626
N-[(E)-furan-2-ylmethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6878975
N-(tert-butylcarbamoyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3896518
N-cyclopropyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588477
N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 136736774
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 135625924

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[5-butyl-4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-tert-butyl-2-[5-butyl-4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide (CID 135512330) is N-tert-butyl-2-[5-butyl-4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-tert-butyl-2-[5-butyl-4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-tert-butyl-2-[5-butyl-4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide is CCCCc1c(O)nc(SCC(=O)NC(C)(C)C)n(-c2ccccc2C)c1=O.
What is the InChIKey of N-tert-butyl-2-[5-butyl-4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide?
The InChIKey is DZJSFPCMPQTPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-6-7-11-15-18(26)22-20(28-13-17(25)23-21(3,4)5)24(19(15)27)16-12-9-8-10-14(16)2/h8-10,12,26H,6-7,11,13H2,1-5H3,(H,23,25).
What are the key properties of N-tert-butyl-2-[5-butyl-4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide?
N-tert-butyl-2-[5-butyl-4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 403.55 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[5-butyl-4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 135512330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).