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

C16H17N5O4S2 — CID 6491805

IUPACmethyl 6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CSc2nnc(N)s2)NC(=O)NC1c1ccc(OC)cc1
InChIInChI=1S/C16H17N5O4S2/c1-24-9-5-3-8(4-6-9)12-11(13(22)25-2)10(18-15(23)19-12)7-26-16-21-20-14(17)27-16/h3-6,12H,7H2,1-2H3,(H2,17,20)(H2,18,19,23)
InChIKeyDSNFQFNYXISXAG-UHFFFAOYSA-N
MW407.48 g/mol
LogP1.70
Rot. Bonds6

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

methyl 6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 6491805) has the molecular formula C16H17N5O4S2 and a molecular weight of 407.48 g/mol. Its IUPAC name is methyl 6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID6491805
Molecular FormulaC16H17N5O4S2
Molecular Weight407.48 g/mol
Exact Mass407.07
IUPAC Namemethyl 6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CSc2nnc(N)s2)NC(=O)NC1c1ccc(OC)cc1
InChIInChI=1S/C16H17N5O4S2/c1-24-9-5-3-8(4-6-9)12-11(13(22)25-2)10(18-15(23)19-12)7-26-16-21-20-14(17)27-16/h3-6,12H,7H2,1-2H3,(H2,17,20)(H2,18,19,23)
InChIKeyDSNFQFNYXISXAG-UHFFFAOYSA-N
XLogP1.70
TPSA128.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl 6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6491809
ethyl 6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6491810
methyl (4R)-4-(4-chlorophenyl)-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457592
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
methyl 6-ethyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10755910
methyl (4S)-4-(4-methoxyphenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457626
methyl (4S)-6-[(4-methoxyphenoxy)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457559
ethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylphenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1258460
methyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457251
methyl (4R)-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 677732
methyl 4-(3,4-dimethoxyphenyl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6491786
ethyl 6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46822930

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 6491805) is methyl 6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CSc2nnc(N)s2)NC(=O)NC1c1ccc(OC)cc1.
What is the InChIKey of methyl 6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is DSNFQFNYXISXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4S2/c1-24-9-5-3-8(4-6-9)12-11(13(22)25-2)10(18-15(23)19-12)7-26-16-21-20-14(17)27-16/h3-6,12H,7H2,1-2H3,(H2,17,20)(H2,18,19,23).
What are the key properties of methyl 6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 407.48 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 6491805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).