methyl (6R)-3-cyclopropyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

C19H20N4O3S2 — CID 30798424

IUPACmethyl (6R)-3-cyclopropyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CSc2nnc(C)s2)N(C2CC2)C(=O)N[C@@H]1c1ccccc1
InChIInChI=1S/C19H20N4O3S2/c1-11-21-22-19(28-11)27-10-14-15(17(24)26-2)16(12-6-4-3-5-7-12)20-18(25)23(14)13-8-9-13/h3-7,13,16H,8-10H2,1-2H3,(H,20,25)/t16-/m1/s1
InChIKeyDQMQQTSAWBWATG-MRXNPFEDSA-N
MW416.53 g/mol
LogP3.29
Rot. Bonds6

About methyl (6R)-3-cyclopropyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

methyl (6R)-3-cyclopropyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 30798424) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is methyl (6R)-3-cyclopropyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-3-cyclopropyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID30798424
Molecular FormulaC19H20N4O3S2
Molecular Weight416.53 g/mol
Exact Mass416.10
IUPAC Namemethyl (6R)-3-cyclopropyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CSc2nnc(C)s2)N(C2CC2)C(=O)N[C@@H]1c1ccccc1
InChIInChI=1S/C19H20N4O3S2/c1-11-21-22-19(28-11)27-10-14-15(17(24)26-2)16(12-6-4-3-5-7-12)20-18(25)23(14)13-8-9-13/h3-7,13,16H,8-10H2,1-2H3,(H,20,25)/t16-/m1/s1
InChIKeyDQMQQTSAWBWATG-MRXNPFEDSA-N
XLogP3.29
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (6R)-3-cyclopropyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6R)-3-cyclopropyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 30798424) is methyl (6R)-3-cyclopropyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6R)-3-cyclopropyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6R)-3-cyclopropyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(CSc2nnc(C)s2)N(C2CC2)C(=O)N[C@@H]1c1ccccc1.
What is the InChIKey of methyl (6R)-3-cyclopropyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is DQMQQTSAWBWATG-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H20N4O3S2/c1-11-21-22-19(28-11)27-10-14-15(17(24)26-2)16(12-6-4-3-5-7-12)20-18(25)23(14)13-8-9-13/h3-7,13,16H,8-10H2,1-2H3,(H,20,25)/t16-/m1/s1.
What are the key properties of methyl (6R)-3-cyclopropyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
methyl (6R)-3-cyclopropyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 416.53 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-3-cyclopropyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 30798424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).