N-(3-methoxyphenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide

C18H23N3O3S2 — CID 136686927

IUPACN-(3-methoxyphenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
SMILESCCCSCc1cc(=O)[nH]c(SC(C)C(=O)Nc2cccc(OC)c2)n1
InChIInChI=1S/C18H23N3O3S2/c1-4-8-25-11-14-10-16(22)21-18(20-14)26-12(2)17(23)19-13-6-5-7-15(9-13)24-3/h5-7,9-10,12H,4,8,11H2,1-3H3,(H,19,23)(H,20,21,22)
InChIKeyOKTJAPAXELRLQP-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.54
Rot. Bonds9

About N-(3-methoxyphenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide

N-(3-methoxyphenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide (PubChem CID 136686927) has the molecular formula C18H23N3O3S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
PubChem CID136686927
Molecular FormulaC18H23N3O3S2
Molecular Weight393.53 g/mol
Exact Mass393.12
IUPAC NameN-(3-methoxyphenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
SMILESCCCSCc1cc(=O)[nH]c(SC(C)C(=O)Nc2cccc(OC)c2)n1
InChIInChI=1S/C18H23N3O3S2/c1-4-8-25-11-14-10-16(22)21-18(20-14)26-12(2)17(23)19-13-6-5-7-15(9-13)24-3/h5-7,9-10,12H,4,8,11H2,1-3H3,(H,19,23)(H,20,21,22)
InChIKeyOKTJAPAXELRLQP-UHFFFAOYSA-N
XLogP3.54
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.54
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

2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 136684584
N-(4-ethylphenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136686891
2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 136686612
N-(4-methoxyphenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136687098
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 136684585
(2S)-N-(3-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135763464
ethyl 3-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
CID 136684956
(2S)-N-(3-chlorophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135763419
N-(3,4-dimethoxyphenyl)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136684506
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 136684531
methyl 2-[2-[1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135813383
2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-phenylpropanamide
CID 6501404

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide?
The IUPAC name of N-(3-methoxyphenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide (CID 136686927) is N-(3-methoxyphenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide is CCCSCc1cc(=O)[nH]c(SC(C)C(=O)Nc2cccc(OC)c2)n1.
What is the InChIKey of N-(3-methoxyphenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide?
The InChIKey is OKTJAPAXELRLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S2/c1-4-8-25-11-14-10-16(22)21-18(20-14)26-12(2)17(23)19-13-6-5-7-15(9-13)24-3/h5-7,9-10,12H,4,8,11H2,1-3H3,(H,19,23)(H,20,21,22).
What are the key properties of N-(3-methoxyphenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide?
N-(3-methoxyphenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide has a molecular weight of 393.53 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 136686927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).