methyl 4-(4-chlorophenyl)-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C16H15ClN4O3S2 — CID 6491816

IUPACmethyl 4-(4-chlorophenyl)-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CSc2nnc(C)s2)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN4O3S2/c1-8-20-21-16(26-8)25-7-11-12(14(22)24-2)13(19-15(23)18-11)9-3-5-10(17)6-4-9/h3-6,13H,7H2,1-2H3,(H2,18,19,23)
InChIKeyOAMPSUUABWABLH-UHFFFAOYSA-N
MW410.91 g/mol
LogP3.07
Rot. Bonds5

About methyl 4-(4-chlorophenyl)-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 4-(4-chlorophenyl)-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 6491816) has the molecular formula C16H15ClN4O3S2 and a molecular weight of 410.91 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID6491816
Molecular FormulaC16H15ClN4O3S2
Molecular Weight410.91 g/mol
Exact Mass410.03
IUPAC Namemethyl 4-(4-chlorophenyl)-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CSc2nnc(C)s2)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN4O3S2/c1-8-20-21-16(26-8)25-7-11-12(14(22)24-2)13(19-15(23)18-11)9-3-5-10(17)6-4-9/h3-6,13H,7H2,1-2H3,(H2,18,19,23)
InChIKeyOAMPSUUABWABLH-UHFFFAOYSA-N
XLogP3.07
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(4-chlorophenyl)-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 6491816) is methyl 4-(4-chlorophenyl)-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CSc2nnc(C)s2)NC(=O)NC1c1ccc(Cl)cc1.
What is the InChIKey of methyl 4-(4-chlorophenyl)-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OAMPSUUABWABLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O3S2/c1-8-20-21-16(26-8)25-7-11-12(14(22)24-2)13(19-15(23)18-11)9-3-5-10(17)6-4-9/h3-6,13H,7H2,1-2H3,(H2,18,19,23).
What are the key properties of methyl 4-(4-chlorophenyl)-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-(4-chlorophenyl)-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 410.91 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 6491816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).