methyl 4-(2-bromo-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-[[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate

C23H21BrF2N4O3 — CID 142084961

IUPACmethyl 4-(2-bromo-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-[[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2C[C@H]3CC2CO3)NC(c2ncccc2F)=NC1c1ccc(F)cc1Br
InChIInChI=1S/C23H21BrF2N4O3/c1-32-23(31)19-18(10-30-9-14-8-13(30)11-33-14)28-22(21-17(26)3-2-6-27-21)29-20(19)15-5-4-12(25)7-16(15)24/h2-7,13-14,20H,8-11H2,1H3,(H,28,29)/t13?,14-,20?/m1/s1
InChIKeyPNNZOCYQDAYBBI-LQZXRHCMSA-N
MW519.35 g/mol
LogP3.11
Rot. Bonds5

About methyl 4-(2-bromo-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-[[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(2-bromo-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-[[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 142084961) has the molecular formula C23H21BrF2N4O3 and a molecular weight of 519.35 g/mol. Its IUPAC name is methyl 4-(2-bromo-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-[[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-bromo-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-[[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate
PubChem CID142084961
Molecular FormulaC23H21BrF2N4O3
Molecular Weight519.35 g/mol
Exact Mass518.08
IUPAC Namemethyl 4-(2-bromo-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-[[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2C[C@H]3CC2CO3)NC(c2ncccc2F)=NC1c1ccc(F)cc1Br
InChIInChI=1S/C23H21BrF2N4O3/c1-32-23(31)19-18(10-30-9-14-8-13(30)11-33-14)28-22(21-17(26)3-2-6-27-21)29-20(19)15-5-4-12(25)7-16(15)24/h2-7,13-14,20H,8-11H2,1H3,(H,28,29)/t13?,14-,20?/m1/s1
InChIKeyPNNZOCYQDAYBBI-LQZXRHCMSA-N
XLogP3.11
TPSA76.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-(2-bromo-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-[[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl 4-(2,4-dichlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 10184235
methyl 4-(2-bromo-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 10301333
(3S)-4-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(5-methyl-1,3-oxazol-4-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CID 73330682
methyl 9-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate
CID 86292701
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 4-(2,4-dichlorophenyl)-6-(ethoxymethyl)-2-(3-fluoro-2-pyridinyl)-1,4-dihydropyrimidine-5-carboxylate
CID 142084886
ethyl 4-(2-bromo-4-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-(2-methoxyethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 10119100
2-[(1R,5R,6R)-8-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-yl]acetic acid
CID 86294402
(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 73331132
3-[(3S)-4-[[(4S)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]propanoic acid
CID 118409562
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
methyl 4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-carbamoyl-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118102779

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-bromo-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-[[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(2-bromo-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-[[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate (CID 142084961) is methyl 4-(2-bromo-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-[[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(2-bromo-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-[[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(2-bromo-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-[[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(CN2C[C@H]3CC2CO3)NC(c2ncccc2F)=NC1c1ccc(F)cc1Br.
What is the InChIKey of methyl 4-(2-bromo-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-[[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is PNNZOCYQDAYBBI-LQZXRHCMSA-N. The full InChI is InChI=1S/C23H21BrF2N4O3/c1-32-23(31)19-18(10-30-9-14-8-13(30)11-33-14)28-22(21-17(26)3-2-6-27-21)29-20(19)15-5-4-12(25)7-16(15)24/h2-7,13-14,20H,8-11H2,1H3,(H,28,29)/t13?,14-,20?/m1/s1.
What are the key properties of methyl 4-(2-bromo-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-[[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate?
methyl 4-(2-bromo-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-[[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 519.35 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-bromo-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-[[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 142084961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).