6-(1-benzyl-5-methyltriazol-4-yl)-4-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione

C22H23N5O2S — CID 71458364

IUPAC6-(1-benzyl-5-methyltriazol-4-yl)-4-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione
SMILESCOc1ccc(C2C=C(c3nnn(Cc4ccccc4)c3C)NC(=S)N2)c(OC)c1
InChIInChI=1S/C22H23N5O2S/c1-14-21(25-26-27(14)13-15-7-5-4-6-8-15)19-12-18(23-22(30)24-19)17-10-9-16(28-2)11-20(17)29-3/h4-12,18H,13H2,1-3H3,(H2,23,24,30)
InChIKeyRDJUSXQMLLJWLH-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.21
Rot. Bonds6

About 6-(1-benzyl-5-methyltriazol-4-yl)-4-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione

6-(1-benzyl-5-methyltriazol-4-yl)-4-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione (PubChem CID 71458364) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 6-(1-benzyl-5-methyltriazol-4-yl)-4-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-(1-benzyl-5-methyltriazol-4-yl)-4-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione
PubChem CID71458364
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name6-(1-benzyl-5-methyltriazol-4-yl)-4-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione
SMILESCOc1ccc(C2C=C(c3nnn(Cc4ccccc4)c3C)NC(=S)N2)c(OC)c1
InChIInChI=1S/C22H23N5O2S/c1-14-21(25-26-27(14)13-15-7-5-4-6-8-15)19-12-18(23-22(30)24-19)17-10-9-16(28-2)11-20(17)29-3/h4-12,18H,13H2,1-3H3,(H2,23,24,30)
InChIKeyRDJUSXQMLLJWLH-UHFFFAOYSA-N
XLogP3.21
TPSA73.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1-benzyl-5-methyltriazol-4-yl)-4-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione?
The IUPAC name of 6-(1-benzyl-5-methyltriazol-4-yl)-4-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione (CID 71458364) is 6-(1-benzyl-5-methyltriazol-4-yl)-4-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-(1-benzyl-5-methyltriazol-4-yl)-4-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione?
The canonical SMILES for 6-(1-benzyl-5-methyltriazol-4-yl)-4-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione is COc1ccc(C2C=C(c3nnn(Cc4ccccc4)c3C)NC(=S)N2)c(OC)c1.
What is the InChIKey of 6-(1-benzyl-5-methyltriazol-4-yl)-4-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione?
The InChIKey is RDJUSXQMLLJWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-14-21(25-26-27(14)13-15-7-5-4-6-8-15)19-12-18(23-22(30)24-19)17-10-9-16(28-2)11-20(17)29-3/h4-12,18H,13H2,1-3H3,(H2,23,24,30).
What are the key properties of 6-(1-benzyl-5-methyltriazol-4-yl)-4-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione?
6-(1-benzyl-5-methyltriazol-4-yl)-4-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione has a molecular weight of 421.53 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzyl-5-methyltriazol-4-yl)-4-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione is sourced from PubChem (CID 71458364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).