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

C26H22ClF4N7O2 — CID 509046

IUPACmethyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCN(c3ncc(F)cn3)CC2)NC(c2ncc(F)cc2F)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C26H22ClF4N7O2/c1-40-25(39)21-20(13-37-4-6-38(7-5-37)26-33-11-16(30)12-34-26)35-24(23-19(31)9-15(29)10-32-23)36-22(21)17-3-2-14(28)8-18(17)27/h2-3,8-12,22H,4-7,13H2,1H3,(H,35,36)/t22-/m0/s1
InChIKeyTYPAXIDRBWIKPF-QFIPXVFZSA-N
MW575.95 g/mol
LogP3.42
Rot. Bonds6

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

methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 509046) has the molecular formula C26H22ClF4N7O2 and a molecular weight of 575.95 g/mol. Its IUPAC name is methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[[4-(5-fluoropyrimidin-2-yl)piperazin-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-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate
PubChem CID509046
Molecular FormulaC26H22ClF4N7O2
Molecular Weight575.95 g/mol
Exact Mass575.15
IUPAC Namemethyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCN(c3ncc(F)cn3)CC2)NC(c2ncc(F)cc2F)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C26H22ClF4N7O2/c1-40-25(39)21-20(13-37-4-6-38(7-5-37)26-33-11-16(30)12-34-26)35-24(23-19(31)9-15(29)10-32-23)36-22(21)17-3-2-14(28)8-18(17)27/h2-3,8-12,22H,4-7,13H2,1H3,(H,35,36)/t22-/m0/s1
InChIKeyTYPAXIDRBWIKPF-QFIPXVFZSA-N
XLogP3.42
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.95
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[[4-(5-fluoropyrimidin-2-yl)piperazin-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-(5-fluoropyrimidin-2-yl)piperazin-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-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate (CID 509046) is methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[[4-(5-fluoropyrimidin-2-yl)piperazin-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-(5-fluoropyrimidin-2-yl)piperazin-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-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCN(c3ncc(F)cn3)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-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is TYPAXIDRBWIKPF-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H22ClF4N7O2/c1-40-25(39)21-20(13-37-4-6-38(7-5-37)26-33-11-16(30)12-34-26)35-24(23-19(31)9-15(29)10-32-23)36-22(21)17-3-2-14(28)8-18(17)27/h2-3,8-12,22H,4-7,13H2,1H3,(H,35,36)/t22-/m0/s1.
What are the key properties of methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate?
methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 575.95 g/mol, XLogP of 3.42, 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-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 509046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).