[(4R)-5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate

C20H22N4O6 — CID 7190084

IUPAC[(4R)-5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2nn(CC)c(=O)c3ccccc23)NC(=O)N[C@@H]1C
InChIInChI=1S/C20H22N4O6/c1-4-24-17(25)13-9-7-6-8-12(13)16(23-24)19(27)30-10-14-15(18(26)29-5-2)11(3)21-20(28)22-14/h6-9,11H,4-5,10H2,1-3H3,(H2,21,22,28)/t11-/m1/s1
InChIKeyYVCVVSSAYPNOOV-LLVKDONJSA-N
MW414.42 g/mol
LogP1.09
Rot. Bonds6

About [(4R)-5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate

[(4R)-5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate (PubChem CID 7190084) has the molecular formula C20H22N4O6 and a molecular weight of 414.42 g/mol. Its IUPAC name is [(4R)-5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[(4R)-5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate
PubChem CID7190084
Molecular FormulaC20H22N4O6
Molecular Weight414.42 g/mol
Exact Mass414.15
IUPAC Name[(4R)-5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2nn(CC)c(=O)c3ccccc23)NC(=O)N[C@@H]1C
InChIInChI=1S/C20H22N4O6/c1-4-24-17(25)13-9-7-6-8-12(13)16(23-24)19(27)30-10-14-15(18(26)29-5-2)11(3)21-20(28)22-14/h6-9,11H,4-5,10H2,1-3H3,(H2,21,22,28)/t11-/m1/s1
InChIKeyYVCVVSSAYPNOOV-LLVKDONJSA-N
XLogP1.09
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(4R)-5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(4R)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-hexyl-4-oxophthalazine-1-carboxylate
CID 98263309
ethyl (4S)-6-[(2-hydroxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7890680
ethyl (4R)-6-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27276049
ethyl (4S)-4-methyl-2-oxo-6-[(4-oxoquinazolin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7531105
ethyl 6-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55312390
ethyl (4R)-6-[(2,2-diphenylacetyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7750035
ethyl (4S)-6-[(2,2-diphenylacetyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7750034
ethyl 6-[(3-chloro-1-benzothiophene-2-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55316378
ethyl (4S)-6-[[2-(1H-indol-3-yl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7665518
ethyl (4R)-4-methyl-2-oxo-6-[(4-oxo-4-phenylbutanoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9467887
ethyl 6-[(3-chlorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24819890
ethyl 6-[(3-iodobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55313893

Frequently Asked Questions

What is the IUPAC name of [(4R)-5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [(4R)-5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate (CID 7190084) is [(4R)-5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [(4R)-5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [(4R)-5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate is CCOC(=O)C1=C(COC(=O)c2nn(CC)c(=O)c3ccccc23)NC(=O)N[C@@H]1C.
What is the InChIKey of [(4R)-5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate?
The InChIKey is YVCVVSSAYPNOOV-LLVKDONJSA-N. The full InChI is InChI=1S/C20H22N4O6/c1-4-24-17(25)13-9-7-6-8-12(13)16(23-24)19(27)30-10-14-15(18(26)29-5-2)11(3)21-20(28)22-14/h6-9,11H,4-5,10H2,1-3H3,(H2,21,22,28)/t11-/m1/s1.
What are the key properties of [(4R)-5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate?
[(4R)-5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate has a molecular weight of 414.42 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-5-ethoxycarbonyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7190084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).