4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-pyrimidin-2-yl-1,4-dihydropyrimidin-6-yl]methyl]morpholine-2-carboxylic acid

C23H23Cl2N5O5 — CID 73297048

IUPAC4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-pyrimidin-2-yl-1,4-dihydropyrimidin-6-yl]methyl]morpholine-2-carboxylic acid
SMILESCCOC(=O)C1=C(CN2CCOC(C(=O)O)C2)NC(c2ncccn2)=NC1c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H23Cl2N5O5/c1-2-34-23(33)18-16(11-30-8-9-35-17(12-30)22(31)32)28-21(20-26-6-3-7-27-20)29-19(18)14-5-4-13(24)10-15(14)25/h3-7,10,17,19H,2,8-9,11-12H2,1H3,(H,28,29)(H,31,32)
InChIKeyZVYNKLZYFVEQHS-UHFFFAOYSA-N
MW520.37 g/mol
LogP2.48
Rot. Bonds7

About 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-pyrimidin-2-yl-1,4-dihydropyrimidin-6-yl]methyl]morpholine-2-carboxylic acid

4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-pyrimidin-2-yl-1,4-dihydropyrimidin-6-yl]methyl]morpholine-2-carboxylic acid (PubChem CID 73297048) has the molecular formula C23H23Cl2N5O5 and a molecular weight of 520.37 g/mol. Its IUPAC name is 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-pyrimidin-2-yl-1,4-dihydropyrimidin-6-yl]methyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-pyrimidin-2-yl-1,4-dihydropyrimidin-6-yl]methyl]morpholine-2-carboxylic acid
PubChem CID73297048
Molecular FormulaC23H23Cl2N5O5
Molecular Weight520.37 g/mol
Exact Mass519.11
IUPAC Name4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-pyrimidin-2-yl-1,4-dihydropyrimidin-6-yl]methyl]morpholine-2-carboxylic acid
SMILESCCOC(=O)C1=C(CN2CCOC(C(=O)O)C2)NC(c2ncccn2)=NC1c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H23Cl2N5O5/c1-2-34-23(33)18-16(11-30-8-9-35-17(12-30)22(31)32)28-21(20-26-6-3-7-27-20)29-19(18)14-5-4-13(24)10-15(14)25/h3-7,10,17,19H,2,8-9,11-12H2,1H3,(H,28,29)(H,31,32)
InChIKeyZVYNKLZYFVEQHS-UHFFFAOYSA-N
XLogP2.48
TPSA126.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.37
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CID 73295969
3-[(2S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid
CID 118409419
methyl 4-(2,4-dichlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 10184235
3-[(2S)-4-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid
CID 118409451
3-[(2R)-4-[[(4S)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid
CID 118409478
2-[[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid
CID 138731905
(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholine-3-carboxylic acid
CID 118102771
5-[(2R)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpentanoic acid
CID 118409575
5-[(2R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpentanoic acid
CID 118409443
4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-dimethylmorpholine-3-carboxylic acid
CID 73296433
ethyl 6-[[3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]morpholin-4-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 163500113
4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
CID 118102943

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-pyrimidin-2-yl-1,4-dihydropyrimidin-6-yl]methyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-pyrimidin-2-yl-1,4-dihydropyrimidin-6-yl]methyl]morpholine-2-carboxylic acid (CID 73297048) is 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-pyrimidin-2-yl-1,4-dihydropyrimidin-6-yl]methyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-pyrimidin-2-yl-1,4-dihydropyrimidin-6-yl]methyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-pyrimidin-2-yl-1,4-dihydropyrimidin-6-yl]methyl]morpholine-2-carboxylic acid is CCOC(=O)C1=C(CN2CCOC(C(=O)O)C2)NC(c2ncccn2)=NC1c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-pyrimidin-2-yl-1,4-dihydropyrimidin-6-yl]methyl]morpholine-2-carboxylic acid?
The InChIKey is ZVYNKLZYFVEQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O5/c1-2-34-23(33)18-16(11-30-8-9-35-17(12-30)22(31)32)28-21(20-26-6-3-7-27-20)29-19(18)14-5-4-13(24)10-15(14)25/h3-7,10,17,19H,2,8-9,11-12H2,1H3,(H,28,29)(H,31,32).
What are the key properties of 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-pyrimidin-2-yl-1,4-dihydropyrimidin-6-yl]methyl]morpholine-2-carboxylic acid?
4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-pyrimidin-2-yl-1,4-dihydropyrimidin-6-yl]methyl]morpholine-2-carboxylic acid has a molecular weight of 520.37 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-pyrimidin-2-yl-1,4-dihydropyrimidin-6-yl]methyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 73297048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).