2-[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-[(5R)-5-methyl-4,5-dihydrothiepin-2-yl]-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]acetic acid

C27H31BrFN3O5S — CID 163493857

IUPAC2-[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-[(5R)-5-methyl-4,5-dihydrothiepin-2-yl]-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]acetic acid
SMILESCCOC(=O)C1=C(CN2CCOC(CC(=O)O)C2)NC(C2=CC[C@@H](C)C=CS2)=NC1c1ccc(F)cc1Br
InChIInChI=1S/C27H31BrFN3O5S/c1-3-36-27(35)24-21(15-32-9-10-37-18(14-32)13-23(33)34)30-26(22-7-4-16(2)8-11-38-22)31-25(24)19-6-5-17(29)12-20(19)28/h5-8,11-12,16,18,25H,3-4,9-10,13-15H2,1-2H3,(H,30,31)(H,33,34)/t16-,18?,25?/m1/s1
InChIKeyCOZFVVYANGNPCA-KVZXNSMXSA-N
MW608.53 g/mol
LogP4.79
Rot. Bonds8

About 2-[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-[(5R)-5-methyl-4,5-dihydrothiepin-2-yl]-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]acetic acid

2-[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-[(5R)-5-methyl-4,5-dihydrothiepin-2-yl]-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]acetic acid (PubChem CID 163493857) has the molecular formula C27H31BrFN3O5S and a molecular weight of 608.53 g/mol. Its IUPAC name is 2-[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-[(5R)-5-methyl-4,5-dihydrothiepin-2-yl]-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-[(5R)-5-methyl-4,5-dihydrothiepin-2-yl]-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]acetic acid
PubChem CID163493857
Molecular FormulaC27H31BrFN3O5S
Molecular Weight608.53 g/mol
Exact Mass607.12
IUPAC Name2-[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-[(5R)-5-methyl-4,5-dihydrothiepin-2-yl]-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]acetic acid
SMILESCCOC(=O)C1=C(CN2CCOC(CC(=O)O)C2)NC(C2=CC[C@@H](C)C=CS2)=NC1c1ccc(F)cc1Br
InChIInChI=1S/C27H31BrFN3O5S/c1-3-36-27(35)24-21(15-32-9-10-37-18(14-32)13-23(33)34)30-26(22-7-4-16(2)8-11-38-22)31-25(24)19-6-5-17(29)12-20(19)28/h5-8,11-12,16,18,25H,3-4,9-10,13-15H2,1-2H3,(H,30,31)(H,33,34)/t16-,18?,25?/m1/s1
InChIKeyCOZFVVYANGNPCA-KVZXNSMXSA-N
XLogP4.79
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.53
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-[(5R)-5-methyl-4,5-dihydrothiepin-2-yl]-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]acetic acid with MolForge

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Related Compounds

ethyl 4-(2-bromo-4-fluorophenyl)-6-[[(2R)-2-(hydroxymethyl)morpholin-4-yl]methyl]-2-(1H-1,2,4-triazol-5-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 90043484
ethyl 4-(2-bromo-4-fluorophenyl)-6-[(2-methylmorpholin-4-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 171321006
ethyl 4-(2-bromo-4-fluorophenyl)-6-[[2-(3-methoxy-3-oxopropyl)morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118107621
5-[(2R)-4-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpentanoic acid
CID 118409614
(E)-3-[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid;(E)-3-[4-[[4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid
CID 167698170
ethyl 4-(2-bromo-4-fluorophenyl)-2-(5-fluoro-1,3-thiazol-2-yl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 141406294
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
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
2-[[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid;2-[[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methoxy]acetic acid;2-[[4-[[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;2-[[4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methoxy]acetic acid
CID 167660017
3-[4-[[4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid
CID 118392912
ethyl 4-(2-bromo-4-fluorophenyl)-6-[(3-formyloxy-2-methylmorpholin-4-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118118223
ethyl 4-(2-bromo-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 46853439

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-[(5R)-5-methyl-4,5-dihydrothiepin-2-yl]-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]acetic acid?
The IUPAC name of 2-[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-[(5R)-5-methyl-4,5-dihydrothiepin-2-yl]-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]acetic acid (CID 163493857) is 2-[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-[(5R)-5-methyl-4,5-dihydrothiepin-2-yl]-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-[(5R)-5-methyl-4,5-dihydrothiepin-2-yl]-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-[(5R)-5-methyl-4,5-dihydrothiepin-2-yl]-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]acetic acid is CCOC(=O)C1=C(CN2CCOC(CC(=O)O)C2)NC(C2=CC[C@@H](C)C=CS2)=NC1c1ccc(F)cc1Br.
What is the InChIKey of 2-[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-[(5R)-5-methyl-4,5-dihydrothiepin-2-yl]-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]acetic acid?
The InChIKey is COZFVVYANGNPCA-KVZXNSMXSA-N. The full InChI is InChI=1S/C27H31BrFN3O5S/c1-3-36-27(35)24-21(15-32-9-10-37-18(14-32)13-23(33)34)30-26(22-7-4-16(2)8-11-38-22)31-25(24)19-6-5-17(29)12-20(19)28/h5-8,11-12,16,18,25H,3-4,9-10,13-15H2,1-2H3,(H,30,31)(H,33,34)/t16-,18?,25?/m1/s1.
What are the key properties of 2-[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-[(5R)-5-methyl-4,5-dihydrothiepin-2-yl]-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]acetic acid?
2-[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-[(5R)-5-methyl-4,5-dihydrothiepin-2-yl]-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]acetic acid has a molecular weight of 608.53 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-[(5R)-5-methyl-4,5-dihydrothiepin-2-yl]-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]acetic acid is sourced from PubChem (CID 163493857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).