methyl 3-cyclopropyl-2-oxo-6-phenyl-4-(pyrimidin-2-ylsulfanylmethyl)-1,6-dihydropyrimidine-5-carboxylate

C20H20N4O3S — CID 24665446

IUPACmethyl 3-cyclopropyl-2-oxo-6-phenyl-4-(pyrimidin-2-ylsulfanylmethyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CSc2ncccn2)N(C2CC2)C(=O)NC1c1ccccc1
InChIInChI=1S/C20H20N4O3S/c1-27-18(25)16-15(12-28-19-21-10-5-11-22-19)24(14-8-9-14)20(26)23-17(16)13-6-3-2-4-7-13/h2-7,10-11,14,17H,8-9,12H2,1H3,(H,23,26)
InChIKeyXZFIBYVHMFKBAT-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.92
Rot. Bonds6

About methyl 3-cyclopropyl-2-oxo-6-phenyl-4-(pyrimidin-2-ylsulfanylmethyl)-1,6-dihydropyrimidine-5-carboxylate

methyl 3-cyclopropyl-2-oxo-6-phenyl-4-(pyrimidin-2-ylsulfanylmethyl)-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 24665446) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is methyl 3-cyclopropyl-2-oxo-6-phenyl-4-(pyrimidin-2-ylsulfanylmethyl)-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclopropyl-2-oxo-6-phenyl-4-(pyrimidin-2-ylsulfanylmethyl)-1,6-dihydropyrimidine-5-carboxylate
PubChem CID24665446
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Namemethyl 3-cyclopropyl-2-oxo-6-phenyl-4-(pyrimidin-2-ylsulfanylmethyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CSc2ncccn2)N(C2CC2)C(=O)NC1c1ccccc1
InChIInChI=1S/C20H20N4O3S/c1-27-18(25)16-15(12-28-19-21-10-5-11-22-19)24(14-8-9-14)20(26)23-17(16)13-6-3-2-4-7-13/h2-7,10-11,14,17H,8-9,12H2,1H3,(H,23,26)
InChIKeyXZFIBYVHMFKBAT-UHFFFAOYSA-N
XLogP2.92
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropyl-2-oxo-6-phenyl-4-(pyrimidin-2-ylsulfanylmethyl)-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3-cyclopropyl-2-oxo-6-phenyl-4-(pyrimidin-2-ylsulfanylmethyl)-1,6-dihydropyrimidine-5-carboxylate (CID 24665446) is methyl 3-cyclopropyl-2-oxo-6-phenyl-4-(pyrimidin-2-ylsulfanylmethyl)-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-cyclopropyl-2-oxo-6-phenyl-4-(pyrimidin-2-ylsulfanylmethyl)-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-cyclopropyl-2-oxo-6-phenyl-4-(pyrimidin-2-ylsulfanylmethyl)-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(CSc2ncccn2)N(C2CC2)C(=O)NC1c1ccccc1.
What is the InChIKey of methyl 3-cyclopropyl-2-oxo-6-phenyl-4-(pyrimidin-2-ylsulfanylmethyl)-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is XZFIBYVHMFKBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-27-18(25)16-15(12-28-19-21-10-5-11-22-19)24(14-8-9-14)20(26)23-17(16)13-6-3-2-4-7-13/h2-7,10-11,14,17H,8-9,12H2,1H3,(H,23,26).
What are the key properties of methyl 3-cyclopropyl-2-oxo-6-phenyl-4-(pyrimidin-2-ylsulfanylmethyl)-1,6-dihydropyrimidine-5-carboxylate?
methyl 3-cyclopropyl-2-oxo-6-phenyl-4-(pyrimidin-2-ylsulfanylmethyl)-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopropyl-2-oxo-6-phenyl-4-(pyrimidin-2-ylsulfanylmethyl)-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 24665446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).