methyl 4-(3-methoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H26N6O4 — CID 46920834

IUPACmethyl 4-(3-methoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(=O)NC1c1cccc(OC)c1
InChIInChI=1S/C22H26N6O4/c1-31-16-6-3-5-15(13-16)19-18(20(29)32-2)17(25-22(30)26-19)14-27-9-11-28(12-10-27)21-23-7-4-8-24-21/h3-8,13,19H,9-12,14H2,1-2H3,(H2,25,26,30)
InChIKeyVZKOWTDOXLOGPA-UHFFFAOYSA-N
MW438.49 g/mol
LogP1.09
Rot. Bonds6

About methyl 4-(3-methoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 4-(3-methoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 46920834) has the molecular formula C22H26N6O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is methyl 4-(3-methoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-methoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID46920834
Molecular FormulaC22H26N6O4
Molecular Weight438.49 g/mol
Exact Mass438.20
IUPAC Namemethyl 4-(3-methoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(=O)NC1c1cccc(OC)c1
InChIInChI=1S/C22H26N6O4/c1-31-16-6-3-5-15(13-16)19-18(20(29)32-2)17(25-22(30)26-19)14-27-9-11-28(12-10-27)21-23-7-4-8-24-21/h3-8,13,19H,9-12,14H2,1-2H3,(H2,25,26,30)
InChIKeyVZKOWTDOXLOGPA-UHFFFAOYSA-N
XLogP1.09
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (4R)-4-(3-methoxyphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457117
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 (4S)-6-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457463
methyl 4-(2-chlorophenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920915
ethyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95201934
ethyl 4-(3-methoxyphenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 17322283
ethyl (4S)-6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95201953
ethyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184167
ethyl (4R)-6-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95201963
methyl 2-oxo-4-phenyl-6-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920729
methyl (4R)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 100822861
ethyl (4R)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184282

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(3-methoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 46920834) is methyl 4-(3-methoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(3-methoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(3-methoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(=O)NC1c1cccc(OC)c1.
What is the InChIKey of methyl 4-(3-methoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VZKOWTDOXLOGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4/c1-31-16-6-3-5-15(13-16)19-18(20(29)32-2)17(25-22(30)26-19)14-27-9-11-28(12-10-27)21-23-7-4-8-24-21/h3-8,13,19H,9-12,14H2,1-2H3,(H2,25,26,30).
What are the key properties of methyl 4-(3-methoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-(3-methoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 438.49 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 methyl 4-(3-methoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 46920834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).