tert-butyl 4-[2-chloro-6-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate

C19H21Cl2FN4O2 — CID 59168326

IUPACtert-butyl 4-[2-chloro-6-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3ccc(F)c(Cl)c3)nc(Cl)n2)CC1
InChIInChI=1S/C19H21Cl2FN4O2/c1-19(2,3)28-18(27)26-8-6-25(7-9-26)16-11-15(23-17(21)24-16)12-4-5-14(22)13(20)10-12/h4-5,10-11H,6-9H2,1-3H3
InChIKeySKUOHGFOSBGHGJ-UHFFFAOYSA-N
MW427.31 g/mol
LogP4.65
Rot. Bonds2

About tert-butyl 4-[2-chloro-6-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[2-chloro-6-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 59168326) has the molecular formula C19H21Cl2FN4O2 and a molecular weight of 427.31 g/mol. Its IUPAC name is tert-butyl 4-[2-chloro-6-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-chloro-6-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID59168326
Molecular FormulaC19H21Cl2FN4O2
Molecular Weight427.31 g/mol
Exact Mass426.10
IUPAC Nametert-butyl 4-[2-chloro-6-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3ccc(F)c(Cl)c3)nc(Cl)n2)CC1
InChIInChI=1S/C19H21Cl2FN4O2/c1-19(2,3)28-18(27)26-8-6-25(7-9-26)16-11-15(23-17(21)24-16)12-4-5-14(22)13(20)10-12/h4-5,10-11H,6-9H2,1-3H3
InChIKeySKUOHGFOSBGHGJ-UHFFFAOYSA-N
XLogP4.65
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.31
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 166460288
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tert-butyl 4-(2-cyano-6-phenylpyrimidin-4-yl)piperazine-1-carboxylate
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tert-butyl 4-[1-(3-chloro-4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 60580692
tert-butyl 4-[2-[[5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]oxy]acetyl]piperazine-1-carboxylate
CID 168954024
tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
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tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-(propan-2-ylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylate
CID 86652644
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-chloro-6-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-chloro-6-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate (CID 59168326) is tert-butyl 4-[2-chloro-6-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-chloro-6-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-chloro-6-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(-c3ccc(F)c(Cl)c3)nc(Cl)n2)CC1.
What is the InChIKey of tert-butyl 4-[2-chloro-6-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is SKUOHGFOSBGHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2FN4O2/c1-19(2,3)28-18(27)26-8-6-25(7-9-26)16-11-15(23-17(21)24-16)12-4-5-14(22)13(20)10-12/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[2-chloro-6-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-chloro-6-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 427.31 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-chloro-6-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 59168326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).