ethyl 2-[7,9-dibromo-4-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-2-yl]cyclopropane-1-carboxylate

C22H24Br2N2O3 — CID 69427813

IUPACethyl 2-[7,9-dibromo-4-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-2-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1C1CC(c2ccc(OC)cc2)N2C(=N1)C(Br)=CC(Br)=C2C
InChIInChI=1S/C22H24Br2N2O3/c1-4-29-22(27)16-9-15(16)19-11-20(13-5-7-14(28-3)8-6-13)26-12(2)17(23)10-18(24)21(26)25-19/h5-8,10,15-16,19-20H,4,9,11H2,1-3H3
InChIKeyGRDAVKOVWDPXLA-UHFFFAOYSA-N
MW524.25 g/mol
LogP5.33
Rot. Bonds5

About ethyl 2-[7,9-dibromo-4-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-2-yl]cyclopropane-1-carboxylate

ethyl 2-[7,9-dibromo-4-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-2-yl]cyclopropane-1-carboxylate (PubChem CID 69427813) has the molecular formula C22H24Br2N2O3 and a molecular weight of 524.25 g/mol. Its IUPAC name is ethyl 2-[7,9-dibromo-4-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-2-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[7,9-dibromo-4-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-2-yl]cyclopropane-1-carboxylate
PubChem CID69427813
Molecular FormulaC22H24Br2N2O3
Molecular Weight524.25 g/mol
Exact Mass522.02
IUPAC Nameethyl 2-[7,9-dibromo-4-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-2-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1C1CC(c2ccc(OC)cc2)N2C(=N1)C(Br)=CC(Br)=C2C
InChIInChI=1S/C22H24Br2N2O3/c1-4-29-22(27)16-9-15(16)19-11-20(13-5-7-14(28-3)8-6-13)26-12(2)17(23)10-18(24)21(26)25-19/h5-8,10,15-16,19-20H,4,9,11H2,1-3H3
InChIKeyGRDAVKOVWDPXLA-UHFFFAOYSA-N
XLogP5.33
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.25
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[7,9-dibromo-4-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-2-yl]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7,9-dibromo-4-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-2-yl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-[7,9-dibromo-4-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-2-yl]cyclopropane-1-carboxylate (CID 69427813) is ethyl 2-[7,9-dibromo-4-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-2-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-[7,9-dibromo-4-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-2-yl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-[7,9-dibromo-4-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-2-yl]cyclopropane-1-carboxylate is CCOC(=O)C1CC1C1CC(c2ccc(OC)cc2)N2C(=N1)C(Br)=CC(Br)=C2C.
What is the InChIKey of ethyl 2-[7,9-dibromo-4-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-2-yl]cyclopropane-1-carboxylate?
The InChIKey is GRDAVKOVWDPXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Br2N2O3/c1-4-29-22(27)16-9-15(16)19-11-20(13-5-7-14(28-3)8-6-13)26-12(2)17(23)10-18(24)21(26)25-19/h5-8,10,15-16,19-20H,4,9,11H2,1-3H3.
What are the key properties of ethyl 2-[7,9-dibromo-4-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-2-yl]cyclopropane-1-carboxylate?
ethyl 2-[7,9-dibromo-4-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-2-yl]cyclopropane-1-carboxylate has a molecular weight of 524.25 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7,9-dibromo-4-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-2-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 69427813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).