propan-2-yl 4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H18BrN5O2S — CID 51351365

IUPACpropan-2-yl 4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cnn(-c3ccc(Br)cc3)n2)NC(=S)N1
InChIInChI=1S/C17H18BrN5O2S/c1-9(2)25-16(24)14-10(3)20-17(26)21-15(14)13-8-19-23(22-13)12-6-4-11(18)5-7-12/h4-9,15H,1-3H3,(H2,20,21,26)
InChIKeyBPFQUGLNUISSSR-UHFFFAOYSA-N
MW436.34 g/mol
LogP2.77
Rot. Bonds4

About propan-2-yl 4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

propan-2-yl 4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 51351365) has the molecular formula C17H18BrN5O2S and a molecular weight of 436.34 g/mol. Its IUPAC name is propan-2-yl 4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID51351365
Molecular FormulaC17H18BrN5O2S
Molecular Weight436.34 g/mol
Exact Mass435.04
IUPAC Namepropan-2-yl 4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cnn(-c3ccc(Br)cc3)n2)NC(=S)N1
InChIInChI=1S/C17H18BrN5O2S/c1-9(2)25-16(24)14-10(3)20-17(26)21-15(14)13-8-19-23(22-13)12-6-4-11(18)5-7-12/h4-9,15H,1-3H3,(H2,20,21,26)
InChIKeyBPFQUGLNUISSSR-UHFFFAOYSA-N
XLogP2.77
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 52.77
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 propan-2-yl 4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 51351365) is propan-2-yl 4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OC(C)C)C(c2cnn(-c3ccc(Br)cc3)n2)NC(=S)N1.
What is the InChIKey of propan-2-yl 4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is BPFQUGLNUISSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O2S/c1-9(2)25-16(24)14-10(3)20-17(26)21-15(14)13-8-19-23(22-13)12-6-4-11(18)5-7-12/h4-9,15H,1-3H3,(H2,20,21,26).
What are the key properties of propan-2-yl 4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 436.34 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 51351365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).