tert-butyl 4-[5-[[6-(3-chloro-4,5-difluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylate

C25H26ClF2N5O4 — CID 146241529

IUPACtert-butyl 4-[5-[[6-(3-chloro-4,5-difluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(Oc3cc(CO)cc(-c4cc(F)c(F)c(Cl)c4)n3)cn2)CC1
InChIInChI=1S/C25H26ClF2N5O4/c1-25(2,3)37-24(35)33-6-4-32(5-7-33)23-29-12-17(13-30-23)36-21-9-15(14-34)8-20(31-21)16-10-18(26)22(28)19(27)11-16/h8-13,34H,4-7,14H2,1-3H3
InChIKeyRDORVUIJKMFYNZ-UHFFFAOYSA-N
MW533.96 g/mol
LogP4.81
Rot. Bonds5

About tert-butyl 4-[5-[[6-(3-chloro-4,5-difluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[[6-(3-chloro-4,5-difluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 146241529) has the molecular formula C25H26ClF2N5O4 and a molecular weight of 533.96 g/mol. Its IUPAC name is tert-butyl 4-[5-[[6-(3-chloro-4,5-difluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[6-(3-chloro-4,5-difluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID146241529
Molecular FormulaC25H26ClF2N5O4
Molecular Weight533.96 g/mol
Exact Mass533.16
IUPAC Nametert-butyl 4-[5-[[6-(3-chloro-4,5-difluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(Oc3cc(CO)cc(-c4cc(F)c(F)c(Cl)c4)n3)cn2)CC1
InChIInChI=1S/C25H26ClF2N5O4/c1-25(2,3)37-24(35)33-6-4-32(5-7-33)23-29-12-17(13-30-23)36-21-9-15(14-34)8-20(31-21)16-10-18(26)22(28)19(27)11-16/h8-13,34H,4-7,14H2,1-3H3
InChIKeyRDORVUIJKMFYNZ-UHFFFAOYSA-N
XLogP4.81
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.96
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-(methoxymethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate
CID 146251774
tert-butyl 4-[5-[[6-(3-bromo-5-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate
CID 146241574
tert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-methoxy-2-oxoethoxy)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 146241407
tert-butyl 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 140897250
tert-butyl 4-(4-chloro-5-fluoropyrimidin-2-yl)piperazine-1-carboxylate
CID 166859455
methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate
CID 171498998
tert-butyl (2S)-4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-methoxy-2-oxoethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate
CID 153361732
tert-butyl 4-[5-[[6-(3-chloro-5-fluorophenyl)-4-methoxycarbonyl-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate
CID 146251789
tert-butyl 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(methylcarbamoyloxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazine-1-carboxylate
CID 146241980
[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonic acid
CID 146241740
2-[1-[[2-[2-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
CID 171498920
4-[5-[[6-(3,5-dichlorophenyl)-4-[[7-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 146241845

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[6-(3-chloro-4,5-difluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[6-(3-chloro-4,5-difluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylate (CID 146241529) is tert-butyl 4-[5-[[6-(3-chloro-4,5-difluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[6-(3-chloro-4,5-difluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[6-(3-chloro-4,5-difluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc(Oc3cc(CO)cc(-c4cc(F)c(F)c(Cl)c4)n3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-[[6-(3-chloro-4,5-difluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is RDORVUIJKMFYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF2N5O4/c1-25(2,3)37-24(35)33-6-4-32(5-7-33)23-29-12-17(13-30-23)36-21-9-15(14-34)8-20(31-21)16-10-18(26)22(28)19(27)11-16/h8-13,34H,4-7,14H2,1-3H3.
What are the key properties of tert-butyl 4-[5-[[6-(3-chloro-4,5-difluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-[[6-(3-chloro-4,5-difluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 533.96 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[6-(3-chloro-4,5-difluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146241529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).