methyl 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H29N3O6 — CID 51366519

IUPACmethyl 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1ccc(C2NC(=O)NC(CN3CCC4(CC3)OCCO4)=C2C(=O)OC)cc1
InChIInChI=1S/C22H29N3O6/c1-3-29-16-6-4-15(5-7-16)19-18(20(26)28-2)17(23-21(27)24-19)14-25-10-8-22(9-11-25)30-12-13-31-22/h4-7,19H,3,8-14H2,1-2H3,(H2,23,24,27)
InChIKeyQQLSSJZXHYDBJV-UHFFFAOYSA-N
MW431.49 g/mol
LogP1.71
Rot. Bonds6

About methyl 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 51366519) has the molecular formula C22H29N3O6 and a molecular weight of 431.49 g/mol. Its IUPAC name is methyl 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID51366519
Molecular FormulaC22H29N3O6
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Namemethyl 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1ccc(C2NC(=O)NC(CN3CCC4(CC3)OCCO4)=C2C(=O)OC)cc1
InChIInChI=1S/C22H29N3O6/c1-3-29-16-6-4-15(5-7-16)19-18(20(26)28-2)17(23-21(27)24-19)14-25-10-8-22(9-11-25)30-12-13-31-22/h4-7,19H,3,8-14H2,1-2H3,(H2,23,24,27)
InChIKeyQQLSSJZXHYDBJV-UHFFFAOYSA-N
XLogP1.71
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl (4R)-4-(4-ethoxyphenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184318
methyl (4S)-4-(4-ethoxyphenyl)-6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184329
ethyl 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366413
methyl (4R)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184525
methyl (4R)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184324
methyl 4-(4-ethoxyphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46921015
methyl 4-(4-ethoxyphenyl)-6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46921002
methyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95202017
ethyl (4S)-6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184503
ethyl (4R)-4-(4-ethoxyphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95202035
methyl (4R)-4-(4-methylphenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457007
ethyl 4-(4-ethoxyphenyl)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46921025

Frequently Asked Questions

What is the IUPAC name of methyl 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 51366519) is methyl 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1ccc(C2NC(=O)NC(CN3CCC4(CC3)OCCO4)=C2C(=O)OC)cc1.
What is the InChIKey of methyl 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is QQLSSJZXHYDBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6/c1-3-29-16-6-4-15(5-7-16)19-18(20(26)28-2)17(23-21(27)24-19)14-25-10-8-22(9-11-25)30-12-13-31-22/h4-7,19H,3,8-14H2,1-2H3,(H2,23,24,27).
What are the key properties of methyl 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 431.49 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 51366519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).