ethyl 4-[3-[3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H33N3O6 — CID 10646534

IUPACethyl 4-[3-[3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC)c(OCC(O)CN(CC)CC)c1
InChIInChI=1S/C22H33N3O6/c1-6-25(7-2)12-16(26)13-31-18-11-15(9-10-17(18)29-5)20-19(21(27)30-8-3)14(4)23-22(28)24-20/h9-11,16,20,26H,6-8,12-13H2,1-5H3,(H2,23,24,28)
InChIKeyUQVLDHYJWGHWMX-UHFFFAOYSA-N
MW435.52 g/mol
LogP1.97
Rot. Bonds11

About ethyl 4-[3-[3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-[3-[3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 10646534) has the molecular formula C22H33N3O6 and a molecular weight of 435.52 g/mol. Its IUPAC name is ethyl 4-[3-[3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID10646534
Molecular FormulaC22H33N3O6
Molecular Weight435.52 g/mol
Exact Mass435.24
IUPAC Nameethyl 4-[3-[3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC)c(OCC(O)CN(CC)CC)c1
InChIInChI=1S/C22H33N3O6/c1-6-25(7-2)12-16(26)13-31-18-11-15(9-10-17(18)29-5)20-19(21(27)30-8-3)14(4)23-22(28)24-20/h9-11,16,20,26H,6-8,12-13H2,1-5H3,(H2,23,24,28)
InChIKeyUQVLDHYJWGHWMX-UHFFFAOYSA-N
XLogP1.97
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[3-[3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (4S)-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 803073
ethyl (4S)-4-(3-hydroxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 834816
propan-2-yl 4-(3-ethoxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4607677
ethyl 4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2863237
ethyl 4-(3-cyclopentyloxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 142652683
ethyl 4-(3-ethoxy-4-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843200
pentyl 4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3466442
(4S)-5-acetyl-4-(3-ethoxy-4-methoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 1081086
(2S)-2-[4-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]propanoate
CID 7126638
2-methylpropyl 4-(3-ethoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844173
ethyl 4-(3,4-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 102414677
2-chloroethyl (4S)-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7219062

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[3-[3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 10646534) is ethyl 4-[3-[3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-[3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[3-[3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC)c(OCC(O)CN(CC)CC)c1.
What is the InChIKey of ethyl 4-[3-[3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is UQVLDHYJWGHWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O6/c1-6-25(7-2)12-16(26)13-31-18-11-15(9-10-17(18)29-5)20-19(21(27)30-8-3)14(4)23-22(28)24-20/h9-11,16,20,26H,6-8,12-13H2,1-5H3,(H2,23,24,28).
What are the key properties of ethyl 4-[3-[3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-[3-[3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 435.52 g/mol, XLogP of 1.97, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 10646534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).