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

C16H17N5O3S2 — CID 6491809

IUPACmethyl 6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CSc2nnc(N)s2)NC(=O)NC1c1ccc(C)cc1
InChIInChI=1S/C16H17N5O3S2/c1-8-3-5-9(6-4-8)12-11(13(22)24-2)10(18-15(23)19-12)7-25-16-21-20-14(17)26-16/h3-6,12H,7H2,1-2H3,(H2,17,20)(H2,18,19,23)
InChIKeyXVSSBMBZOXWKGM-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.00
Rot. Bonds5

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

methyl 6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 6491809) has the molecular formula C16H17N5O3S2 and a molecular weight of 391.48 g/mol. Its IUPAC name is methyl 6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-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-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID6491809
Molecular FormulaC16H17N5O3S2
Molecular Weight391.48 g/mol
Exact Mass391.08
IUPAC Namemethyl 6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CSc2nnc(N)s2)NC(=O)NC1c1ccc(C)cc1
InChIInChI=1S/C16H17N5O3S2/c1-8-3-5-9(6-4-8)12-11(13(22)24-2)10(18-15(23)19-12)7-25-16-21-20-14(17)26-16/h3-6,12H,7H2,1-2H3,(H2,17,20)(H2,18,19,23)
InChIKeyXVSSBMBZOXWKGM-UHFFFAOYSA-N
XLogP2.00
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-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-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 6491809) is methyl 6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CSc2nnc(N)s2)NC(=O)NC1c1ccc(C)cc1.
What is the InChIKey of methyl 6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is XVSSBMBZOXWKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3S2/c1-8-3-5-9(6-4-8)12-11(13(22)24-2)10(18-15(23)19-12)7-25-16-21-20-14(17)26-16/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-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 391.48 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 6491809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).