methyl 4-(2-chlorophenyl)-6-[3-hydroxy-3-(4-hydroxyanilino)propyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate

C26H25ClN4O4 — CID 148710138

IUPACmethyl 4-(2-chlorophenyl)-6-[3-hydroxy-3-(4-hydroxyanilino)propyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CCC(O)Nc2ccc(O)cc2)NC(c2ccccn2)=NC1c1ccccc1Cl
InChIInChI=1S/C26H25ClN4O4/c1-35-26(34)23-20(13-14-22(33)29-16-9-11-17(32)12-10-16)30-25(21-8-4-5-15-28-21)31-24(23)18-6-2-3-7-19(18)27/h2-12,15,22,24,29,32-33H,13-14H2,1H3,(H,30,31)
InChIKeyNXBNANZFXBTQRA-UHFFFAOYSA-N
MW492.96 g/mol
LogP4.17
Rot. Bonds8

About methyl 4-(2-chlorophenyl)-6-[3-hydroxy-3-(4-hydroxyanilino)propyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(2-chlorophenyl)-6-[3-hydroxy-3-(4-hydroxyanilino)propyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 148710138) has the molecular formula C26H25ClN4O4 and a molecular weight of 492.96 g/mol. Its IUPAC name is methyl 4-(2-chlorophenyl)-6-[3-hydroxy-3-(4-hydroxyanilino)propyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chlorophenyl)-6-[3-hydroxy-3-(4-hydroxyanilino)propyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID148710138
Molecular FormulaC26H25ClN4O4
Molecular Weight492.96 g/mol
Exact Mass492.16
IUPAC Namemethyl 4-(2-chlorophenyl)-6-[3-hydroxy-3-(4-hydroxyanilino)propyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CCC(O)Nc2ccc(O)cc2)NC(c2ccccn2)=NC1c1ccccc1Cl
InChIInChI=1S/C26H25ClN4O4/c1-35-26(34)23-20(13-14-22(33)29-16-9-11-17(32)12-10-16)30-25(21-8-4-5-15-28-21)31-24(23)18-6-2-3-7-19(18)27/h2-12,15,22,24,29,32-33H,13-14H2,1H3,(H,30,31)
InChIKeyNXBNANZFXBTQRA-UHFFFAOYSA-N
XLogP4.17
TPSA116.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

methane;methyl 4-(2-chlorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 159961175
methyl 4-(2-chloro-4-fluorophenyl)-6-[(prop-2-ynylamino)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 71494454
ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 22960864
4-(2-chlorophenyl)-6-methyl-5-(propylperoxymethyl)-2-pyridin-2-yl-1,4-dihydropyrimidine
CID 22960849
methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 78197115
methyl 4-(2,4-dichlorophenyl)-6-(ethoxymethyl)-2-(3-fluoro-2-pyridinyl)-1,4-dihydropyrimidine-5-carboxylate
CID 142084886
ethyl 4-(2-chlorophenyl)-6-(2-methoxyethoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 10203360
(3S)-4-[[(4R)-4-(2-chlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CID 140910185
1-[4-(2-chloro-4-fluorophenyl)-6-[(2-iodoimidazol-1-yl)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidin-5-yl]ethanone
CID 118283955
methyl 6-[[bis(2-hydroxyethyl)amino]methyl]-4-(2-chloro-4-hydroxyphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 142084901
dimethyl 4-(2-chlorophenyl)-2-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14569909
2-[9-[[4-(2-chlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,4-difluoro-9-azatricyclo[3.3.1.02,4]nonan-7-yl]acetic acid
CID 123190772

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chlorophenyl)-6-[3-hydroxy-3-(4-hydroxyanilino)propyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(2-chlorophenyl)-6-[3-hydroxy-3-(4-hydroxyanilino)propyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate (CID 148710138) is methyl 4-(2-chlorophenyl)-6-[3-hydroxy-3-(4-hydroxyanilino)propyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(2-chlorophenyl)-6-[3-hydroxy-3-(4-hydroxyanilino)propyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(2-chlorophenyl)-6-[3-hydroxy-3-(4-hydroxyanilino)propyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(CCC(O)Nc2ccc(O)cc2)NC(c2ccccn2)=NC1c1ccccc1Cl.
What is the InChIKey of methyl 4-(2-chlorophenyl)-6-[3-hydroxy-3-(4-hydroxyanilino)propyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is NXBNANZFXBTQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O4/c1-35-26(34)23-20(13-14-22(33)29-16-9-11-17(32)12-10-16)30-25(21-8-4-5-15-28-21)31-24(23)18-6-2-3-7-19(18)27/h2-12,15,22,24,29,32-33H,13-14H2,1H3,(H,30,31).
What are the key properties of methyl 4-(2-chlorophenyl)-6-[3-hydroxy-3-(4-hydroxyanilino)propyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate?
methyl 4-(2-chlorophenyl)-6-[3-hydroxy-3-(4-hydroxyanilino)propyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 492.96 g/mol, XLogP of 4.17, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chlorophenyl)-6-[3-hydroxy-3-(4-hydroxyanilino)propyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 148710138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).