5-bromo-4-chloro-2-methylpyrimidine;[2-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]-pyrrolidin-1-ylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine;(2-hydroxyphenyl)-pyrrolidin-1-ylmethanone

C39H49Br2Cl2N7O4 — CID 159399451

IUPAC5-bromo-4-chloro-2-methylpyrimidine;[2-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]-pyrrolidin-1-ylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine;(2-hydroxyphenyl)-pyrrolidin-1-ylmethanone
SMILESCCN(C(C)C)C(C)C.Cc1ncc(Br)c(Cl)n1.O=C(c1ccccc1O)N1CCCC1.O=C(c1ccccc1Oc1nc(Cl)ncc1Br)N1CCCC1
InChIInChI=1S/C15H13BrClN3O2.C11H13NO2.C8H19N.C5H4BrClN2/c16-11-9-18-15(17)19-13(11)22-12-6-2-1-5-10(12)14(21)20-7-3-4-8-20;13-10-6-2-1-5-9(10)11(14)12-7-3-4-8-12;1-6-9(7(2)3)8(4)5;1-3-8-2-4(6)5(7)9-3/h1-2,5-6,9H,3-4,7-8H2;1-2,5-6,13H,3-4,7-8H2;7-8H,6H2,1-5H3;2H,1H3
InChIKeyLNDPFLYJQMOUAW-UHFFFAOYSA-N
MW910.58 g/mol
LogP9.88
Rot. Bonds7

About 5-bromo-4-chloro-2-methylpyrimidine;[2-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]-pyrrolidin-1-ylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine;(2-hydroxyphenyl)-pyrrolidin-1-ylmethanone

5-bromo-4-chloro-2-methylpyrimidine;[2-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]-pyrrolidin-1-ylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine;(2-hydroxyphenyl)-pyrrolidin-1-ylmethanone (PubChem CID 159399451) has the molecular formula C39H49Br2Cl2N7O4 and a molecular weight of 910.58 g/mol. Its IUPAC name is 5-bromo-4-chloro-2-methylpyrimidine;[2-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]-pyrrolidin-1-ylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine;(2-hydroxyphenyl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name5-bromo-4-chloro-2-methylpyrimidine;[2-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]-pyrrolidin-1-ylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine;(2-hydroxyphenyl)-pyrrolidin-1-ylmethanone
PubChem CID159399451
Molecular FormulaC39H49Br2Cl2N7O4
Molecular Weight910.58 g/mol
Exact Mass907.16
IUPAC Name5-bromo-4-chloro-2-methylpyrimidine;[2-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]-pyrrolidin-1-ylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine;(2-hydroxyphenyl)-pyrrolidin-1-ylmethanone
SMILESCCN(C(C)C)C(C)C.Cc1ncc(Br)c(Cl)n1.O=C(c1ccccc1O)N1CCCC1.O=C(c1ccccc1Oc1nc(Cl)ncc1Br)N1CCCC1
InChIInChI=1S/C15H13BrClN3O2.C11H13NO2.C8H19N.C5H4BrClN2/c16-11-9-18-15(17)19-13(11)22-12-6-2-1-5-10(12)14(21)20-7-3-4-8-20;13-10-6-2-1-5-9(10)11(14)12-7-3-4-8-12;1-6-9(7(2)3)8(4)5;1-3-8-2-4(6)5(7)9-3/h1-2,5-6,9H,3-4,7-8H2;1-2,5-6,13H,3-4,7-8H2;7-8H,6H2,1-5H3;2H,1H3
InChIKeyLNDPFLYJQMOUAW-UHFFFAOYSA-N
XLogP9.88
TPSA124.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.58
LogP ≤ 59.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-2-methylpyrimidine;[2-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]-pyrrolidin-1-ylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine;(2-hydroxyphenyl)-pyrrolidin-1-ylmethanone?
The IUPAC name of 5-bromo-4-chloro-2-methylpyrimidine;[2-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]-pyrrolidin-1-ylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine;(2-hydroxyphenyl)-pyrrolidin-1-ylmethanone (CID 159399451) is 5-bromo-4-chloro-2-methylpyrimidine;[2-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]-pyrrolidin-1-ylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine;(2-hydroxyphenyl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for 5-bromo-4-chloro-2-methylpyrimidine;[2-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]-pyrrolidin-1-ylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine;(2-hydroxyphenyl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for 5-bromo-4-chloro-2-methylpyrimidine;[2-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]-pyrrolidin-1-ylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine;(2-hydroxyphenyl)-pyrrolidin-1-ylmethanone is CCN(C(C)C)C(C)C.Cc1ncc(Br)c(Cl)n1.O=C(c1ccccc1O)N1CCCC1.O=C(c1ccccc1Oc1nc(Cl)ncc1Br)N1CCCC1.
What is the InChIKey of 5-bromo-4-chloro-2-methylpyrimidine;[2-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]-pyrrolidin-1-ylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine;(2-hydroxyphenyl)-pyrrolidin-1-ylmethanone?
The InChIKey is LNDPFLYJQMOUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClN3O2.C11H13NO2.C8H19N.C5H4BrClN2/c16-11-9-18-15(17)19-13(11)22-12-6-2-1-5-10(12)14(21)20-7-3-4-8-20;13-10-6-2-1-5-9(10)11(14)12-7-3-4-8-12;1-6-9(7(2)3)8(4)5;1-3-8-2-4(6)5(7)9-3/h1-2,5-6,9H,3-4,7-8H2;1-2,5-6,13H,3-4,7-8H2;7-8H,6H2,1-5H3;2H,1H3.
What are the key properties of 5-bromo-4-chloro-2-methylpyrimidine;[2-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]-pyrrolidin-1-ylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine;(2-hydroxyphenyl)-pyrrolidin-1-ylmethanone?
5-bromo-4-chloro-2-methylpyrimidine;[2-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]-pyrrolidin-1-ylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine;(2-hydroxyphenyl)-pyrrolidin-1-ylmethanone has a molecular weight of 910.58 g/mol, XLogP of 9.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-2-methylpyrimidine;[2-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]-pyrrolidin-1-ylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine;(2-hydroxyphenyl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 159399451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).