tert-butyl 4-[3-[[1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-4-methylphenyl]piperazine-1-carboxylate

C28H33ClFN5O4 — CID 134290492

IUPACtert-butyl 4-[3-[[1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-4-methylphenyl]piperazine-1-carboxylate
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2C)nc1=O
InChIInChI=1S/C28H33ClFN5O4/c1-18-6-8-20(33-10-12-34(13-11-33)27(37)39-28(2,3)4)15-23(18)31-26-32-25(36)24(38-5)17-35(26)16-19-7-9-22(30)21(29)14-19/h6-9,14-15,17H,10-13,16H2,1-5H3,(H,31,32,36)
InChIKeyMNCZERRMDANSNL-UHFFFAOYSA-N
MW558.05 g/mol
LogP5.20
Rot. Bonds6

About tert-butyl 4-[3-[[1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-4-methylphenyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-4-methylphenyl]piperazine-1-carboxylate (PubChem CID 134290492) has the molecular formula C28H33ClFN5O4 and a molecular weight of 558.05 g/mol. Its IUPAC name is tert-butyl 4-[3-[[1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-4-methylphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-4-methylphenyl]piperazine-1-carboxylate
PubChem CID134290492
Molecular FormulaC28H33ClFN5O4
Molecular Weight558.05 g/mol
Exact Mass557.22
IUPAC Nametert-butyl 4-[3-[[1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-4-methylphenyl]piperazine-1-carboxylate
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2C)nc1=O
InChIInChI=1S/C28H33ClFN5O4/c1-18-6-8-20(33-10-12-34(13-11-33)27(37)39-28(2,3)4)15-23(18)31-26-32-25(36)24(38-5)17-35(26)16-19-7-9-22(30)21(29)14-19/h6-9,14-15,17H,10-13,16H2,1-5H3,(H,31,32,36)
InChIKeyMNCZERRMDANSNL-UHFFFAOYSA-N
XLogP5.20
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.05
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-4-methylphenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-4-methylphenyl]piperazine-1-carboxylate (CID 134290492) is tert-butyl 4-[3-[[1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-4-methylphenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-4-methylphenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-4-methylphenyl]piperazine-1-carboxylate is COc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2C)nc1=O.
What is the InChIKey of tert-butyl 4-[3-[[1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-4-methylphenyl]piperazine-1-carboxylate?
The InChIKey is MNCZERRMDANSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN5O4/c1-18-6-8-20(33-10-12-34(13-11-33)27(37)39-28(2,3)4)15-23(18)31-26-32-25(36)24(38-5)17-35(26)16-19-7-9-22(30)21(29)14-19/h6-9,14-15,17H,10-13,16H2,1-5H3,(H,31,32,36).
What are the key properties of tert-butyl 4-[3-[[1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-4-methylphenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-4-methylphenyl]piperazine-1-carboxylate has a molecular weight of 558.05 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-4-methylphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 134290492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).