1-[3-tert-butyl-4-methoxy-5-[2-(sulfanylamino)ethynyl]phenyl]pyrimidine-2,4-dione

C17H19N3O3S — CID 90291636

IUPAC1-[3-tert-butyl-4-methoxy-5-[2-(sulfanylamino)ethynyl]phenyl]pyrimidine-2,4-dione
SMILESCOc1c(C#CNS)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C17H19N3O3S/c1-17(2,3)13-10-12(20-8-6-14(21)19-16(20)22)9-11(5-7-18-24)15(13)23-4/h6,8-10,18,24H,1-4H3,(H,19,21,22)
InChIKeyVOODUVYEFRGKDN-UHFFFAOYSA-N
MW345.42 g/mol
LogP1.58
Rot. Bonds2

About 1-[3-tert-butyl-4-methoxy-5-[2-(sulfanylamino)ethynyl]phenyl]pyrimidine-2,4-dione

1-[3-tert-butyl-4-methoxy-5-[2-(sulfanylamino)ethynyl]phenyl]pyrimidine-2,4-dione (PubChem CID 90291636) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 1-[3-tert-butyl-4-methoxy-5-[2-(sulfanylamino)ethynyl]phenyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-tert-butyl-4-methoxy-5-[2-(sulfanylamino)ethynyl]phenyl]pyrimidine-2,4-dione
PubChem CID90291636
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name1-[3-tert-butyl-4-methoxy-5-[2-(sulfanylamino)ethynyl]phenyl]pyrimidine-2,4-dione
SMILESCOc1c(C#CNS)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C17H19N3O3S/c1-17(2,3)13-10-12(20-8-6-14(21)19-16(20)22)9-11(5-7-18-24)15(13)23-4/h6,8-10,18,24H,1-4H3,(H,19,21,22)
InChIKeyVOODUVYEFRGKDN-UHFFFAOYSA-N
XLogP1.58
TPSA76.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-tert-butyl-4-methoxy-5-(2-phenylethenyl)phenyl]pyrimidine-2,4-dione
CID 67066424
1-[3-tert-butyl-4-methoxy-5-[2-(4-nitrophenyl)ethenyl]phenyl]pyrimidine-2,4-dione
CID 67066440
1-[3-tert-butyl-4-methoxy-5-[(1-methylindol-3-yl)methyl]phenyl]pyrimidine-2,4-dione
CID 67066548
1-[3-tert-butyl-4-methoxy-5-(1-oxo-2,3-dihydroinden-5-yl)phenyl]pyrimidine-2,4-dione
CID 25234611
1-[3-(1,3-benzothiazol-2-yl)-5-tert-butyl-4-methoxyphenyl]pyrimidine-2,4-dione
CID 67066317
1-[3-iodo-4-methoxy-5-(1-methoxy-2-methylpropan-2-yl)phenyl]pyrimidine-2,4-dione
CID 57493893
CID 67066265
CID 67066265
N-[4-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide;hydrate
CID 67066554
methyl 2-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-5-nitrobenzoate
CID 67066448
1-(3-tert-butyl-4-methoxy-5-quinolin-6-ylphenyl)pyrimidine-2,4-dione
CID 141375280
1-[3-tert-butyl-5-(6-hydroxysulfanyloxynaphthalen-2-yl)-4-methoxyphenyl]pyrimidine-2,4-dione
CID 122494824
sodium [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-methylsulfonylazanide
CID 86291590

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-4-methoxy-5-[2-(sulfanylamino)ethynyl]phenyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-tert-butyl-4-methoxy-5-[2-(sulfanylamino)ethynyl]phenyl]pyrimidine-2,4-dione (CID 90291636) is 1-[3-tert-butyl-4-methoxy-5-[2-(sulfanylamino)ethynyl]phenyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-tert-butyl-4-methoxy-5-[2-(sulfanylamino)ethynyl]phenyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-tert-butyl-4-methoxy-5-[2-(sulfanylamino)ethynyl]phenyl]pyrimidine-2,4-dione is COc1c(C#CNS)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.
What is the InChIKey of 1-[3-tert-butyl-4-methoxy-5-[2-(sulfanylamino)ethynyl]phenyl]pyrimidine-2,4-dione?
The InChIKey is VOODUVYEFRGKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-17(2,3)13-10-12(20-8-6-14(21)19-16(20)22)9-11(5-7-18-24)15(13)23-4/h6,8-10,18,24H,1-4H3,(H,19,21,22).
What are the key properties of 1-[3-tert-butyl-4-methoxy-5-[2-(sulfanylamino)ethynyl]phenyl]pyrimidine-2,4-dione?
1-[3-tert-butyl-4-methoxy-5-[2-(sulfanylamino)ethynyl]phenyl]pyrimidine-2,4-dione has a molecular weight of 345.42 g/mol, XLogP of 1.58, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-4-methoxy-5-[2-(sulfanylamino)ethynyl]phenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 90291636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).