6-(3-ethyl-4-methylanilino)-3-(4-thiomorpholin-4-ylbutyl)-1H-pyrimidine-2,4-dione

C21H30N4O2S — CID 11025824

IUPAC6-(3-ethyl-4-methylanilino)-3-(4-thiomorpholin-4-ylbutyl)-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCCCN3CCSCC3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C21H30N4O2S/c1-3-17-14-18(7-6-16(17)2)22-19-15-20(26)25(21(27)23-19)9-5-4-8-24-10-12-28-13-11-24/h6-7,14-15,22H,3-5,8-13H2,1-2H3,(H,23,27)
InChIKeyQYDLVKYCSYSGQC-UHFFFAOYSA-N
MW402.56 g/mol
LogP2.98
Rot. Bonds8

About 6-(3-ethyl-4-methylanilino)-3-(4-thiomorpholin-4-ylbutyl)-1H-pyrimidine-2,4-dione

6-(3-ethyl-4-methylanilino)-3-(4-thiomorpholin-4-ylbutyl)-1H-pyrimidine-2,4-dione (PubChem CID 11025824) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 6-(3-ethyl-4-methylanilino)-3-(4-thiomorpholin-4-ylbutyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3-ethyl-4-methylanilino)-3-(4-thiomorpholin-4-ylbutyl)-1H-pyrimidine-2,4-dione
PubChem CID11025824
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name6-(3-ethyl-4-methylanilino)-3-(4-thiomorpholin-4-ylbutyl)-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCCCN3CCSCC3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C21H30N4O2S/c1-3-17-14-18(7-6-16(17)2)22-19-15-20(26)25(21(27)23-19)9-5-4-8-24-10-12-28-13-11-24/h6-7,14-15,22H,3-5,8-13H2,1-2H3,(H,23,27)
InChIKeyQYDLVKYCSYSGQC-UHFFFAOYSA-N
XLogP2.98
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 52.98
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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Frequently Asked Questions

What is the IUPAC name of 6-(3-ethyl-4-methylanilino)-3-(4-thiomorpholin-4-ylbutyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(3-ethyl-4-methylanilino)-3-(4-thiomorpholin-4-ylbutyl)-1H-pyrimidine-2,4-dione (CID 11025824) is 6-(3-ethyl-4-methylanilino)-3-(4-thiomorpholin-4-ylbutyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3-ethyl-4-methylanilino)-3-(4-thiomorpholin-4-ylbutyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(3-ethyl-4-methylanilino)-3-(4-thiomorpholin-4-ylbutyl)-1H-pyrimidine-2,4-dione is CCc1cc(Nc2cc(=O)n(CCCCN3CCSCC3)c(=O)[nH]2)ccc1C.
What is the InChIKey of 6-(3-ethyl-4-methylanilino)-3-(4-thiomorpholin-4-ylbutyl)-1H-pyrimidine-2,4-dione?
The InChIKey is QYDLVKYCSYSGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-3-17-14-18(7-6-16(17)2)22-19-15-20(26)25(21(27)23-19)9-5-4-8-24-10-12-28-13-11-24/h6-7,14-15,22H,3-5,8-13H2,1-2H3,(H,23,27).
What are the key properties of 6-(3-ethyl-4-methylanilino)-3-(4-thiomorpholin-4-ylbutyl)-1H-pyrimidine-2,4-dione?
6-(3-ethyl-4-methylanilino)-3-(4-thiomorpholin-4-ylbutyl)-1H-pyrimidine-2,4-dione has a molecular weight of 402.56 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethyl-4-methylanilino)-3-(4-thiomorpholin-4-ylbutyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 11025824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).