methyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate

C23H25ClF2N4O4 — CID 142084953

IUPACmethyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate
SMILESCOCCN(CCO)CC1=C(C(=O)OC)C(c2ccc(F)cc2Cl)N=C(c2ncccc2F)N1
InChIInChI=1S/C23H25ClF2N4O4/c1-33-11-9-30(8-10-31)13-18-19(23(32)34-2)20(15-6-5-14(25)12-16(15)24)29-22(28-18)21-17(26)4-3-7-27-21/h3-7,12,20,31H,8-11,13H2,1-2H3,(H,28,29)
InChIKeyWKXWENSTJZMKRY-UHFFFAOYSA-N
MW494.93 g/mol
LogP2.47
Rot. Bonds10

About methyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 142084953) has the molecular formula C23H25ClF2N4O4 and a molecular weight of 494.93 g/mol. Its IUPAC name is methyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate
PubChem CID142084953
Molecular FormulaC23H25ClF2N4O4
Molecular Weight494.93 g/mol
Exact Mass494.15
IUPAC Namemethyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate
SMILESCOCCN(CCO)CC1=C(C(=O)OC)C(c2ccc(F)cc2Cl)N=C(c2ncccc2F)N1
InChIInChI=1S/C23H25ClF2N4O4/c1-33-11-9-30(8-10-31)13-18-19(23(32)34-2)20(15-6-5-14(25)12-16(15)24)29-22(28-18)21-17(26)4-3-7-27-21/h3-7,12,20,31H,8-11,13H2,1-2H3,(H,28,29)
InChIKeyWKXWENSTJZMKRY-UHFFFAOYSA-N
XLogP2.47
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.93
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[[ethyl(2-hydroxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate
CID 10277660
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
methyl 4-(2,4-dichlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 10184235
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
methyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate;methyl 4-(2,4-dichlorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 157111737
methyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 129056415
methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 58665790
ethyl 4-(2-bromo-4-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 10119100
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)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;3-fluoropyridine-2-carboximidamide;hydrochloride
CID 159801326
methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-1,4-dihydropyrimidine-5-carboxylate
CID 142084951

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate (CID 142084953) is methyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate is COCCN(CCO)CC1=C(C(=O)OC)C(c2ccc(F)cc2Cl)N=C(c2ncccc2F)N1.
What is the InChIKey of methyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is WKXWENSTJZMKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF2N4O4/c1-33-11-9-30(8-10-31)13-18-19(23(32)34-2)20(15-6-5-14(25)12-16(15)24)29-22(28-18)21-17(26)4-3-7-27-21/h3-7,12,20,31H,8-11,13H2,1-2H3,(H,28,29).
What are the key properties of methyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate?
methyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 494.93 g/mol, XLogP of 2.47, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-[[2-hydroxyethyl(2-methoxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 142084953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).