2-chloro-4-[5-(prop-2-enoxymethyl)furan-2-yl]pyrimidine;4-[5-(prop-2-enoxymethyl)furan-2-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline

C56H69ClN8O8 — CID 158383047

About 2-chloro-4-[5-(prop-2-enoxymethyl)furan-2-yl]pyrimidine;4-[5-(prop-2-enoxymethyl)furan-2-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline

2-chloro-4-[5-(prop-2-enoxymethyl)furan-2-yl]pyrimidine;4-[5-(prop-2-enoxymethyl)furan-2-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline (PubChem CID 158383047) has the molecular formula C56H69ClN8O8 and a molecular weight of 1017.67 g/mol. Its IUPAC name is 2-chloro-4-[5-(prop-2-enoxymethyl)furan-2-yl]pyrimidine;4-[5-(prop-2-enoxymethyl)furan-2-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline.

Molecular Properties

• Compound Name: 2-chloro-4-[5-(prop-2-enoxymethyl)furan-2-yl]pyrimidine;4-[5-(prop-2-enoxymethyl)furan-2-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline
• PubChem CID: 158383047
• Molecular Formula: C56H69ClN8O8
• Molecular Weight: 1017.67 g/mol
• Exact Mass: 1016.49
• IUPAC Name: 2-chloro-4-[5-(prop-2-enoxymethyl)furan-2-yl]pyrimidine;4-[5-(prop-2-enoxymethyl)furan-2-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline
• SMILES: C=CCOCc1cc(N)ccc1OCCN1CCCC1.C=CCOCc1ccc(-c2ccnc(Cl)n2)o1.C=CCOCc1ccc(-c2ccnc(Nc3ccc(OCCN4CCCC4)c(COCC=C)c3)n2)o1
• InChI: InChI=1S/C28H34N4O4.C16H24N2O2.C12H11ClN2O2/c1-3-16-33-20-22-19-23(7-9-26(22)35-18-15-32-13-5-6-14-32)30-28-29-12-11-25(31-28)27-10-8-24(36-27)21-34-17-4-2;1-2-10-19-13-14-12-15(17)5-6-16(14)20-11-9-18-7-3-4-8-18;1-2-7-16-8-9-3-4-11(17-9)10-5-6-14-12(13)15-10/h3-4,7-12,19H,1-2,5-6,13-18,20-21H2,(H,29,30,31);2,5-6,12H,1,3-4,7-11,13,17H2;2-6H,1,7-8H2
• InChIKey: GWALGLLRQBHVSY-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 177.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.67
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-(prop-2-enoxymethyl)furan-2-yl]pyrimidine;4-[5-(prop-2-enoxymethyl)furan-2-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline?

The IUPAC name of 2-chloro-4-[5-(prop-2-enoxymethyl)furan-2-yl]pyrimidine;4-[5-(prop-2-enoxymethyl)furan-2-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline (CID 158383047) is 2-chloro-4-[5-(prop-2-enoxymethyl)furan-2-yl]pyrimidine;4-[5-(prop-2-enoxymethyl)furan-2-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline.

What is the SMILES notation for 2-chloro-4-[5-(prop-2-enoxymethyl)furan-2-yl]pyrimidine;4-[5-(prop-2-enoxymethyl)furan-2-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline?

The canonical SMILES for 2-chloro-4-[5-(prop-2-enoxymethyl)furan-2-yl]pyrimidine;4-[5-(prop-2-enoxymethyl)furan-2-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline is C=CCOCc1cc(N)ccc1OCCN1CCCC1.C=CCOCc1ccc(-c2ccnc(Cl)n2)o1.C=CCOCc1ccc(-c2ccnc(Nc3ccc(OCCN4CCCC4)c(COCC=C)c3)n2)o1.

What is the InChIKey of 2-chloro-4-[5-(prop-2-enoxymethyl)furan-2-yl]pyrimidine;4-[5-(prop-2-enoxymethyl)furan-2-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline?

The InChIKey is GWALGLLRQBHVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4.C16H24N2O2.C12H11ClN2O2/c1-3-16-33-20-22-19-23(7-9-26(22)35-18-15-32-13-5-6-14-32)30-28-29-12-11-25(31-28)27-10-8-24(36-27)21-34-17-4-2;1-2-10-19-13-14-12-15(17)5-6-16(14)20-11-9-18-7-3-4-8-18;1-2-7-16-8-9-3-4-11(17-9)10-5-6-14-12(13)15-10/h3-4,7-12,19H,1-2,5-6,13-18,20-21H2,(H,29,30,31);2,5-6,12H,1,3-4,7-11,13,17H2;2-6H,1,7-8H2.

What are the key properties of 2-chloro-4-[5-(prop-2-enoxymethyl)furan-2-yl]pyrimidine;4-[5-(prop-2-enoxymethyl)furan-2-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline?

2-chloro-4-[5-(prop-2-enoxymethyl)furan-2-yl]pyrimidine;4-[5-(prop-2-enoxymethyl)furan-2-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline has a molecular weight of 1017.67 g/mol, XLogP of 10.90, 28 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[5-(prop-2-enoxymethyl)furan-2-yl]pyrimidine;4-[5-(prop-2-enoxymethyl)furan-2-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline is sourced from PubChem (CID 158383047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).