methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,4-dihydropyrimidine-5-carboxylate

C26H23ClF3N7O2 — CID 509048

IUPACmethyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(c2ncc(F)cc2F)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C26H23ClF3N7O2/c1-39-25(38)21-20(14-36-7-9-37(10-8-36)26-31-5-2-6-32-26)34-24(23-19(30)12-16(29)13-33-23)35-22(21)17-4-3-15(28)11-18(17)27/h2-6,11-13,22H,7-10,14H2,1H3,(H,34,35)/t22-/m0/s1
InChIKeyJXNIFGPZBLNCSC-QFIPXVFZSA-N
MW557.96 g/mol
LogP3.28
Rot. Bonds6

About methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,4-dihydropyrimidine-5-carboxylate

methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 509048) has the molecular formula C26H23ClF3N7O2 and a molecular weight of 557.96 g/mol. Its IUPAC name is methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,4-dihydropyrimidine-5-carboxylate
PubChem CID509048
Molecular FormulaC26H23ClF3N7O2
Molecular Weight557.96 g/mol
Exact Mass557.16
IUPAC Namemethyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(c2ncc(F)cc2F)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C26H23ClF3N7O2/c1-39-25(38)21-20(14-36-7-9-37(10-8-36)26-31-5-2-6-32-26)34-24(23-19(30)12-16(29)13-33-23)35-22(21)17-4-3-15(28)11-18(17)27/h2-6,11-13,22H,7-10,14H2,1H3,(H,34,35)/t22-/m0/s1
InChIKeyJXNIFGPZBLNCSC-QFIPXVFZSA-N
XLogP3.28
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.96
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,4-dihydropyrimidine-5-carboxylate (CID 509048) is methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(c2ncc(F)cc2F)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is JXNIFGPZBLNCSC-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H23ClF3N7O2/c1-39-25(38)21-20(14-36-7-9-37(10-8-36)26-31-5-2-6-32-26)34-24(23-19(30)12-16(29)13-33-23)35-22(21)17-4-3-15(28)11-18(17)27/h2-6,11-13,22H,7-10,14H2,1H3,(H,34,35)/t22-/m0/s1.
What are the key properties of methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,4-dihydropyrimidine-5-carboxylate?
methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 557.96 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 509048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).