6-(3-ethyl-4-methylanilino)-3-[[1-(thiadiazole-4-carbonyl)piperidin-4-yl]methyl]-1H-pyrimidine-2,4-dione

C22H26N6O3S — CID 58638769

IUPAC6-(3-ethyl-4-methylanilino)-3-[[1-(thiadiazole-4-carbonyl)piperidin-4-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CC3CCN(C(=O)c4csnn4)CC3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C22H26N6O3S/c1-3-16-10-17(5-4-14(16)2)23-19-11-20(29)28(22(31)24-19)12-15-6-8-27(9-7-15)21(30)18-13-32-26-25-18/h4-5,10-11,13,15,23H,3,6-9,12H2,1-2H3,(H,24,31)
InChIKeyVICGZIJWBCUZTF-UHFFFAOYSA-N
MW454.56 g/mol
LogP2.55
Rot. Bonds6

About 6-(3-ethyl-4-methylanilino)-3-[[1-(thiadiazole-4-carbonyl)piperidin-4-yl]methyl]-1H-pyrimidine-2,4-dione

6-(3-ethyl-4-methylanilino)-3-[[1-(thiadiazole-4-carbonyl)piperidin-4-yl]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 58638769) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is 6-(3-ethyl-4-methylanilino)-3-[[1-(thiadiazole-4-carbonyl)piperidin-4-yl]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3-ethyl-4-methylanilino)-3-[[1-(thiadiazole-4-carbonyl)piperidin-4-yl]methyl]-1H-pyrimidine-2,4-dione
PubChem CID58638769
Molecular FormulaC22H26N6O3S
Molecular Weight454.56 g/mol
Exact Mass454.18
IUPAC Name6-(3-ethyl-4-methylanilino)-3-[[1-(thiadiazole-4-carbonyl)piperidin-4-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CC3CCN(C(=O)c4csnn4)CC3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C22H26N6O3S/c1-3-16-10-17(5-4-14(16)2)23-19-11-20(29)28(22(31)24-19)12-15-6-8-27(9-7-15)21(30)18-13-32-26-25-18/h4-5,10-11,13,15,23H,3,6-9,12H2,1-2H3,(H,24,31)
InChIKeyVICGZIJWBCUZTF-UHFFFAOYSA-N
XLogP2.55
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(3-ethyl-4-methylanilino)-3-[[1-(thiadiazole-4-carbonyl)piperidin-4-yl]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(3-ethyl-4-methylanilino)-3-[[1-(thiadiazole-4-carbonyl)piperidin-4-yl]methyl]-1H-pyrimidine-2,4-dione (CID 58638769) is 6-(3-ethyl-4-methylanilino)-3-[[1-(thiadiazole-4-carbonyl)piperidin-4-yl]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3-ethyl-4-methylanilino)-3-[[1-(thiadiazole-4-carbonyl)piperidin-4-yl]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(3-ethyl-4-methylanilino)-3-[[1-(thiadiazole-4-carbonyl)piperidin-4-yl]methyl]-1H-pyrimidine-2,4-dione is CCc1cc(Nc2cc(=O)n(CC3CCN(C(=O)c4csnn4)CC3)c(=O)[nH]2)ccc1C.
What is the InChIKey of 6-(3-ethyl-4-methylanilino)-3-[[1-(thiadiazole-4-carbonyl)piperidin-4-yl]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is VICGZIJWBCUZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S/c1-3-16-10-17(5-4-14(16)2)23-19-11-20(29)28(22(31)24-19)12-15-6-8-27(9-7-15)21(30)18-13-32-26-25-18/h4-5,10-11,13,15,23H,3,6-9,12H2,1-2H3,(H,24,31).
What are the key properties of 6-(3-ethyl-4-methylanilino)-3-[[1-(thiadiazole-4-carbonyl)piperidin-4-yl]methyl]-1H-pyrimidine-2,4-dione?
6-(3-ethyl-4-methylanilino)-3-[[1-(thiadiazole-4-carbonyl)piperidin-4-yl]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 454.56 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethyl-4-methylanilino)-3-[[1-(thiadiazole-4-carbonyl)piperidin-4-yl]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 58638769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).