6-amino-1,3-dimethyl-5-[2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione

C24H30N6O4S — CID 2523033

IUPAC6-amino-1,3-dimethyl-5-[2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
SMILESC=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C24H30N6O4S/c1-7-10-30-19(12-34-18-11-15(4)8-9-16(18)14(2)3)26-27-23(30)35-13-17(31)20-21(25)28(5)24(33)29(6)22(20)32/h7-9,11,14H,1,10,12-13,25H2,2-6H3
InChIKeyUQXVOEGUDODMGS-UHFFFAOYSA-N
MW498.61 g/mol
LogP2.43
Rot. Bonds10

About 6-amino-1,3-dimethyl-5-[2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione

6-amino-1,3-dimethyl-5-[2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione (PubChem CID 2523033) has the molecular formula C24H30N6O4S and a molecular weight of 498.61 g/mol. Its IUPAC name is 6-amino-1,3-dimethyl-5-[2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1,3-dimethyl-5-[2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
PubChem CID2523033
Molecular FormulaC24H30N6O4S
Molecular Weight498.61 g/mol
Exact Mass498.20
IUPAC Name6-amino-1,3-dimethyl-5-[2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
SMILESC=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C24H30N6O4S/c1-7-10-30-19(12-34-18-11-15(4)8-9-16(18)14(2)3)26-27-23(30)35-13-17(31)20-21(25)28(5)24(33)29(6)22(20)32/h7-9,11,14H,1,10,12-13,25H2,2-6H3
InChIKeyUQXVOEGUDODMGS-UHFFFAOYSA-N
XLogP2.43
TPSA127.03 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1,3-dimethyl-5-[2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1,3-dimethyl-5-[2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione (CID 2523033) is 6-amino-1,3-dimethyl-5-[2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1,3-dimethyl-5-[2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1,3-dimethyl-5-[2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione is C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-1,3-dimethyl-5-[2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?
The InChIKey is UQXVOEGUDODMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O4S/c1-7-10-30-19(12-34-18-11-15(4)8-9-16(18)14(2)3)26-27-23(30)35-13-17(31)20-21(25)28(5)24(33)29(6)22(20)32/h7-9,11,14H,1,10,12-13,25H2,2-6H3.
What are the key properties of 6-amino-1,3-dimethyl-5-[2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?
6-amino-1,3-dimethyl-5-[2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione has a molecular weight of 498.61 g/mol, XLogP of 2.43, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1,3-dimethyl-5-[2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 2523033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).