tert-butyl 4-chloro-5-[(2,4-dichlorophenyl)methyl]-6-propan-2-ylpyrimidine-2-carboxylate

C19H21Cl3N2O2 — CID 142395233

IUPACtert-butyl 4-chloro-5-[(2,4-dichlorophenyl)methyl]-6-propan-2-ylpyrimidine-2-carboxylate
SMILESCC(C)c1nc(C(=O)OC(C)(C)C)nc(Cl)c1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H21Cl3N2O2/c1-10(2)15-13(8-11-6-7-12(20)9-14(11)21)16(22)24-17(23-15)18(25)26-19(3,4)5/h6-7,9-10H,8H2,1-5H3
InChIKeyMZUUXODUOPFNIY-UHFFFAOYSA-N
MW415.75 g/mol
LogP6.11
Rot. Bonds4

About tert-butyl 4-chloro-5-[(2,4-dichlorophenyl)methyl]-6-propan-2-ylpyrimidine-2-carboxylate

tert-butyl 4-chloro-5-[(2,4-dichlorophenyl)methyl]-6-propan-2-ylpyrimidine-2-carboxylate (PubChem CID 142395233) has the molecular formula C19H21Cl3N2O2 and a molecular weight of 415.75 g/mol. Its IUPAC name is tert-butyl 4-chloro-5-[(2,4-dichlorophenyl)methyl]-6-propan-2-ylpyrimidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-5-[(2,4-dichlorophenyl)methyl]-6-propan-2-ylpyrimidine-2-carboxylate
PubChem CID142395233
Molecular FormulaC19H21Cl3N2O2
Molecular Weight415.75 g/mol
Exact Mass414.07
IUPAC Nametert-butyl 4-chloro-5-[(2,4-dichlorophenyl)methyl]-6-propan-2-ylpyrimidine-2-carboxylate
SMILESCC(C)c1nc(C(=O)OC(C)(C)C)nc(Cl)c1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H21Cl3N2O2/c1-10(2)15-13(8-11-6-7-12(20)9-14(11)21)16(22)24-17(23-15)18(25)26-19(3,4)5/h6-7,9-10H,8H2,1-5H3
InChIKeyMZUUXODUOPFNIY-UHFFFAOYSA-N
XLogP6.11
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.75
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-5-[(2,4-dichlorophenyl)methyl]-6-propan-2-ylpyrimidine-2-carboxylate?
The IUPAC name of tert-butyl 4-chloro-5-[(2,4-dichlorophenyl)methyl]-6-propan-2-ylpyrimidine-2-carboxylate (CID 142395233) is tert-butyl 4-chloro-5-[(2,4-dichlorophenyl)methyl]-6-propan-2-ylpyrimidine-2-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-5-[(2,4-dichlorophenyl)methyl]-6-propan-2-ylpyrimidine-2-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-5-[(2,4-dichlorophenyl)methyl]-6-propan-2-ylpyrimidine-2-carboxylate is CC(C)c1nc(C(=O)OC(C)(C)C)nc(Cl)c1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of tert-butyl 4-chloro-5-[(2,4-dichlorophenyl)methyl]-6-propan-2-ylpyrimidine-2-carboxylate?
The InChIKey is MZUUXODUOPFNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl3N2O2/c1-10(2)15-13(8-11-6-7-12(20)9-14(11)21)16(22)24-17(23-15)18(25)26-19(3,4)5/h6-7,9-10H,8H2,1-5H3.
What are the key properties of tert-butyl 4-chloro-5-[(2,4-dichlorophenyl)methyl]-6-propan-2-ylpyrimidine-2-carboxylate?
tert-butyl 4-chloro-5-[(2,4-dichlorophenyl)methyl]-6-propan-2-ylpyrimidine-2-carboxylate has a molecular weight of 415.75 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-5-[(2,4-dichlorophenyl)methyl]-6-propan-2-ylpyrimidine-2-carboxylate is sourced from PubChem (CID 142395233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).