N-(4-hydroxyphenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide

C17H21N3O3S — CID 136684758

IUPACN-(4-hydroxyphenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide
SMILESCCC(Sc1nc(C(C)C)cc(=O)[nH]1)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C17H21N3O3S/c1-4-14(16(23)18-11-5-7-12(21)8-6-11)24-17-19-13(10(2)3)9-15(22)20-17/h5-10,14,21H,4H2,1-3H3,(H,18,23)(H,19,20,22)
InChIKeyOBSATUAMZCMUGS-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.11
Rot. Bonds6

About N-(4-hydroxyphenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide

N-(4-hydroxyphenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide (PubChem CID 136684758) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide
PubChem CID136684758
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC NameN-(4-hydroxyphenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide
SMILESCCC(Sc1nc(C(C)C)cc(=O)[nH]1)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C17H21N3O3S/c1-4-14(16(23)18-11-5-7-12(21)8-6-11)24-17-19-13(10(2)3)9-15(22)20-17/h5-10,14,21H,4H2,1-3H3,(H,18,23)(H,19,20,22)
InChIKeyOBSATUAMZCMUGS-UHFFFAOYSA-N
XLogP3.11
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluorophenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 136684882
2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 136684847
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)butanamide
CID 136686029
N-(4-cyano-1-methylpyrazol-5-yl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 136684872
(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-naphthalen-2-ylbutanamide
CID 135765833
2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 136684699
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)butanamide
CID 136684561
N-(4-hydroxyphenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136686300
N-(4-hydroxyphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136685480
N-(3,4-dichlorophenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136686702
N-(3,4-dimethoxyphenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136686291
N-(3-chlorophenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136684440

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide?
The IUPAC name of N-(4-hydroxyphenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide (CID 136684758) is N-(4-hydroxyphenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide?
The canonical SMILES for N-(4-hydroxyphenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide is CCC(Sc1nc(C(C)C)cc(=O)[nH]1)C(=O)Nc1ccc(O)cc1.
What is the InChIKey of N-(4-hydroxyphenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide?
The InChIKey is OBSATUAMZCMUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-4-14(16(23)18-11-5-7-12(21)8-6-11)24-17-19-13(10(2)3)9-15(22)20-17/h5-10,14,21H,4H2,1-3H3,(H,18,23)(H,19,20,22).
What are the key properties of N-(4-hydroxyphenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide?
N-(4-hydroxyphenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide has a molecular weight of 347.44 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide is sourced from PubChem (CID 136684758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).