ethyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate;ethyl 2-tert-butyl-4-(2,4,6-trimethylphenoxy)pyrimidine-5-carboxylate

C31H41ClN4O5 — CID 160937257

IUPACethyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate;ethyl 2-tert-butyl-4-(2,4,6-trimethylphenoxy)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(C)(C)C)nc1Cl.CCOC(=O)c1cnc(C(C)(C)C)nc1Oc1c(C)cc(C)cc1C
InChIInChI=1S/C20H26N2O3.C11H15ClN2O2/c1-8-24-18(23)15-11-21-19(20(5,6)7)22-17(15)25-16-13(3)9-12(2)10-14(16)4;1-5-16-9(15)7-6-13-10(11(2,3)4)14-8(7)12/h9-11H,8H2,1-7H3;6H,5H2,1-4H3
InChIKeySUAPVPRBJLODLS-UHFFFAOYSA-N
MW585.15 g/mol
LogP7.27
Rot. Bonds6

About ethyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate;ethyl 2-tert-butyl-4-(2,4,6-trimethylphenoxy)pyrimidine-5-carboxylate

ethyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate;ethyl 2-tert-butyl-4-(2,4,6-trimethylphenoxy)pyrimidine-5-carboxylate (PubChem CID 160937257) has the molecular formula C31H41ClN4O5 and a molecular weight of 585.15 g/mol. Its IUPAC name is ethyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate;ethyl 2-tert-butyl-4-(2,4,6-trimethylphenoxy)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate;ethyl 2-tert-butyl-4-(2,4,6-trimethylphenoxy)pyrimidine-5-carboxylate
PubChem CID160937257
Molecular FormulaC31H41ClN4O5
Molecular Weight585.15 g/mol
Exact Mass584.28
IUPAC Nameethyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate;ethyl 2-tert-butyl-4-(2,4,6-trimethylphenoxy)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(C)(C)C)nc1Cl.CCOC(=O)c1cnc(C(C)(C)C)nc1Oc1c(C)cc(C)cc1C
InChIInChI=1S/C20H26N2O3.C11H15ClN2O2/c1-8-24-18(23)15-11-21-19(20(5,6)7)22-17(15)25-16-13(3)9-12(2)10-14(16)4;1-5-16-9(15)7-6-13-10(11(2,3)4)14-8(7)12/h9-11H,8H2,1-7H3;6H,5H2,1-4H3
InChIKeySUAPVPRBJLODLS-UHFFFAOYSA-N
XLogP7.27
TPSA113.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.15
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 4-chloro-2-(1,1-difluoroethyl)pyrimidine-5-carboxylate
CID 172639270
ethyl 4-chloro-6,8-dimethylquinoline-3-carboxylate
CID 3352918
ethyl 2-bromo-4-chloropyrimidine-5-carboxylate
CID 131528949
ethyl 4-chloro-2-(4-methylphenyl)pyrimidine-5-carboxylate
CID 82169020
ethyl 4-chloro-5,7-dimethylquinoline-3-carboxylate
CID 1479090
ethyl 4-chloro-2-(4-methyl-2-pyridinyl)pyrimidine-5-carboxylate
CID 114213771
ethyl 4-chloro-2-[2-(dimethylamino)ethyl-methylamino]pyrimidine-5-carboxylate
CID 168948233
ethyl 4-chloro-2-[(3-ethoxy-3-oxopropyl)amino]pyrimidine-5-carboxylate
CID 174635272
ethyl 3-tert-butyl-2-ethoxy-5-methylbenzoate
CID 82551645
ethyl 2-tert-butyl-5-ethylpyridine-3-carboxylate
CID 116533791
ethyl 4-amino-2-(2-methoxypropan-2-yl)pyrimidine-5-carboxylate
CID 116646797
ethyl 2-(5-bromo-3-pyridinyl)-4-chloropyrimidine-5-carboxylate
CID 114213781

Frequently Asked Questions

What is the IUPAC name of ethyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate;ethyl 2-tert-butyl-4-(2,4,6-trimethylphenoxy)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate;ethyl 2-tert-butyl-4-(2,4,6-trimethylphenoxy)pyrimidine-5-carboxylate (CID 160937257) is ethyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate;ethyl 2-tert-butyl-4-(2,4,6-trimethylphenoxy)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate;ethyl 2-tert-butyl-4-(2,4,6-trimethylphenoxy)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate;ethyl 2-tert-butyl-4-(2,4,6-trimethylphenoxy)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(C(C)(C)C)nc1Cl.CCOC(=O)c1cnc(C(C)(C)C)nc1Oc1c(C)cc(C)cc1C.
What is the InChIKey of ethyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate;ethyl 2-tert-butyl-4-(2,4,6-trimethylphenoxy)pyrimidine-5-carboxylate?
The InChIKey is SUAPVPRBJLODLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3.C11H15ClN2O2/c1-8-24-18(23)15-11-21-19(20(5,6)7)22-17(15)25-16-13(3)9-12(2)10-14(16)4;1-5-16-9(15)7-6-13-10(11(2,3)4)14-8(7)12/h9-11H,8H2,1-7H3;6H,5H2,1-4H3.
What are the key properties of ethyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate;ethyl 2-tert-butyl-4-(2,4,6-trimethylphenoxy)pyrimidine-5-carboxylate?
ethyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate;ethyl 2-tert-butyl-4-(2,4,6-trimethylphenoxy)pyrimidine-5-carboxylate has a molecular weight of 585.15 g/mol, XLogP of 7.27, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate;ethyl 2-tert-butyl-4-(2,4,6-trimethylphenoxy)pyrimidine-5-carboxylate is sourced from PubChem (CID 160937257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).