tert-butyl (E)-3-[2-amino-4-chloro-6-(2,4-dichlorophenyl)pyrimidin-5-yl]prop-2-enoate

C17H16Cl3N3O2 — CID 126962347

IUPACtert-butyl (E)-3-[2-amino-4-chloro-6-(2,4-dichlorophenyl)pyrimidin-5-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1c(Cl)nc(N)nc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H16Cl3N3O2/c1-17(2,3)25-13(24)7-6-11-14(22-16(21)23-15(11)20)10-5-4-9(18)8-12(10)19/h4-8H,1-3H3,(H2,21,22,23)/b7-6+
InChIKeyAKIRUIRLJIPEMA-VOTSOKGWSA-N
MW400.69 g/mol
LogP5.04
Rot. Bonds3

About tert-butyl (E)-3-[2-amino-4-chloro-6-(2,4-dichlorophenyl)pyrimidin-5-yl]prop-2-enoate

tert-butyl (E)-3-[2-amino-4-chloro-6-(2,4-dichlorophenyl)pyrimidin-5-yl]prop-2-enoate (PubChem CID 126962347) has the molecular formula C17H16Cl3N3O2 and a molecular weight of 400.69 g/mol. Its IUPAC name is tert-butyl (E)-3-[2-amino-4-chloro-6-(2,4-dichlorophenyl)pyrimidin-5-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[2-amino-4-chloro-6-(2,4-dichlorophenyl)pyrimidin-5-yl]prop-2-enoate
PubChem CID126962347
Molecular FormulaC17H16Cl3N3O2
Molecular Weight400.69 g/mol
Exact Mass399.03
IUPAC Nametert-butyl (E)-3-[2-amino-4-chloro-6-(2,4-dichlorophenyl)pyrimidin-5-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1c(Cl)nc(N)nc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H16Cl3N3O2/c1-17(2,3)25-13(24)7-6-11-14(22-16(21)23-15(11)20)10-5-4-9(18)8-12(10)19/h4-8H,1-3H3,(H2,21,22,23)/b7-6+
InChIKeyAKIRUIRLJIPEMA-VOTSOKGWSA-N
XLogP5.04
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.69
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-3-[2-(benzylamino)-4-chloro-6-methylpyrimidin-5-yl]prop-2-enoate
CID 5601537
ethyl 2-[(E)-[2-amino-4-chloro-6-(2,4-dichlorophenyl)pyrimidin-5-yl]methylideneamino]oxyacetate
CID 126962337
propyl (E)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate
CID 139884512
Ethyl 3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate
CID 139884513
ethyl (E)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate
CID 139884530
ethyl (E)-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate
CID 139884532
ethyl (Z)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate
CID 142043405
propyl (Z)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate
CID 142043417
methyl (Z)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate
CID 142043423
methyl (E)-3-[2-amino-4-chloro-6-(4-methylphenyl)pyrimidin-5-yl]prop-2-enoate
CID 87814928
Methyl 3-[2-amino-4-chloro-6-(4-methylphenyl)pyrimidin-5-yl]prop-2-enoate
CID 90903980
Tert-butyl 4-chloro-5-[(2,4-dichlorophenyl)methyl]-6-propan-2-ylpyrimidine-2-carboxylate
CID 142395233

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[2-amino-4-chloro-6-(2,4-dichlorophenyl)pyrimidin-5-yl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[2-amino-4-chloro-6-(2,4-dichlorophenyl)pyrimidin-5-yl]prop-2-enoate (CID 126962347) is tert-butyl (E)-3-[2-amino-4-chloro-6-(2,4-dichlorophenyl)pyrimidin-5-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[2-amino-4-chloro-6-(2,4-dichlorophenyl)pyrimidin-5-yl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[2-amino-4-chloro-6-(2,4-dichlorophenyl)pyrimidin-5-yl]prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1c(Cl)nc(N)nc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of tert-butyl (E)-3-[2-amino-4-chloro-6-(2,4-dichlorophenyl)pyrimidin-5-yl]prop-2-enoate?
The InChIKey is AKIRUIRLJIPEMA-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H16Cl3N3O2/c1-17(2,3)25-13(24)7-6-11-14(22-16(21)23-15(11)20)10-5-4-9(18)8-12(10)19/h4-8H,1-3H3,(H2,21,22,23)/b7-6+.
What are the key properties of tert-butyl (E)-3-[2-amino-4-chloro-6-(2,4-dichlorophenyl)pyrimidin-5-yl]prop-2-enoate?
tert-butyl (E)-3-[2-amino-4-chloro-6-(2,4-dichlorophenyl)pyrimidin-5-yl]prop-2-enoate has a molecular weight of 400.69 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[2-amino-4-chloro-6-(2,4-dichlorophenyl)pyrimidin-5-yl]prop-2-enoate is sourced from PubChem (CID 126962347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).