(5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate

C18H19N5O5S — CID 55994199

IUPAC(5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2sc(-c3ncccn3)nc2C)NC(=O)NC1C
InChIInChI=1S/C18H19N5O5S/c1-4-27-16(24)12-9(2)22-18(26)23-11(12)8-28-17(25)13-10(3)21-15(29-13)14-19-6-5-7-20-14/h5-7,9H,4,8H2,1-3H3,(H2,22,23,26)
InChIKeyKJKDIEZWSQUIHY-UHFFFAOYSA-N
MW417.45 g/mol
LogP1.58
Rot. Bonds6

About (5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate

(5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate (PubChem CID 55994199) has the molecular formula C18H19N5O5S and a molecular weight of 417.45 g/mol. Its IUPAC name is (5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
PubChem CID55994199
Molecular FormulaC18H19N5O5S
Molecular Weight417.45 g/mol
Exact Mass417.11
IUPAC Name(5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2sc(-c3ncccn3)nc2C)NC(=O)NC1C
InChIInChI=1S/C18H19N5O5S/c1-4-27-16(24)12-9(2)22-18(26)23-11(12)8-28-17(25)13-10(3)21-15(29-13)14-19-6-5-7-20-14/h5-7,9H,4,8H2,1-3H3,(H2,22,23,26)
InChIKeyKJKDIEZWSQUIHY-UHFFFAOYSA-N
XLogP1.58
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-[(3-chloro-1-benzothiophene-2-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55316378
ethyl 6-[(3-chlorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24819890
ethyl (4R)-6-[(2,6-difluorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7725729
ethyl (4S)-6-[(2-hydroxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7890680
ethyl (4S)-6-[(4-butoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7844842
ethyl 6-[(3-iodobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55313893
ethyl (4R)-4-methyl-2-oxo-6-[[4-(trifluoromethyl)benzoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7859914
ethyl (4R)-4-methyl-6-[(4-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7859457
ethyl (4R)-6-[(2,3-dimethylbenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7765228
ethyl 6-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55312390
ethyl (4S)-4-methyl-2-oxo-6-[[5-(phenoxymethyl)furan-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7468752
ethyl (4R)-6-[(2,2-diphenylacetyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7750035

Frequently Asked Questions

What is the IUPAC name of (5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of (5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate (CID 55994199) is (5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for (5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2sc(-c3ncccn3)nc2C)NC(=O)NC1C.
What is the InChIKey of (5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate?
The InChIKey is KJKDIEZWSQUIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O5S/c1-4-27-16(24)12-9(2)22-18(26)23-11(12)8-28-17(25)13-10(3)21-15(29-13)14-19-6-5-7-20-14/h5-7,9H,4,8H2,1-3H3,(H2,22,23,26).
What are the key properties of (5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate?
(5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate has a molecular weight of 417.45 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55994199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).