N-(4-methoxyphenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide

C21H21N3O3S2 — CID 136687098

IUPACN-(4-methoxyphenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
SMILESCOc1ccc(NC(=O)C(C)Sc2nc(CSc3ccccc3)cc(=O)[nH]2)cc1
InChIInChI=1S/C21H21N3O3S2/c1-14(20(26)22-15-8-10-17(27-2)11-9-15)29-21-23-16(12-19(25)24-21)13-28-18-6-4-3-5-7-18/h3-12,14H,13H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyQBAYVIVVQJSHIM-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.19
Rot. Bonds8

About N-(4-methoxyphenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide

N-(4-methoxyphenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide (PubChem CID 136687098) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
PubChem CID136687098
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC NameN-(4-methoxyphenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
SMILESCOc1ccc(NC(=O)C(C)Sc2nc(CSc3ccccc3)cc(=O)[nH]2)cc1
InChIInChI=1S/C21H21N3O3S2/c1-14(20(26)22-15-8-10-17(27-2)11-9-15)29-21-23-16(12-19(25)24-21)13-28-18-6-4-3-5-7-18/h3-12,14H,13H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyQBAYVIVVQJSHIM-UHFFFAOYSA-N
XLogP4.19
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-difluorophenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136687110
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 136684531
2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-phenylpropanamide
CID 6501404
N-(4-ethoxyphenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136684356
(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 135811683
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 136684584
benzyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoate
CID 136687112
N-(3-methoxyphenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136686927
2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 23886485
methyl 2-[6-oxo-2-[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135780566
N-(4-hydroxyphenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136686300
N-(4-methylphenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136686307

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide (CID 136687098) is N-(4-methoxyphenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide is COc1ccc(NC(=O)C(C)Sc2nc(CSc3ccccc3)cc(=O)[nH]2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide?
The InChIKey is QBAYVIVVQJSHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c1-14(20(26)22-15-8-10-17(27-2)11-9-15)29-21-23-16(12-19(25)24-21)13-28-18-6-4-3-5-7-18/h3-12,14H,13H2,1-2H3,(H,22,26)(H,23,24,25).
What are the key properties of N-(4-methoxyphenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide?
N-(4-methoxyphenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide has a molecular weight of 427.55 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 136687098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).