2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-7-phenyl-7-prop-2-enyl-5,6-dihydrocyclopenta[d]pyrimidine-2,4-diamine

C28H29ClN6O — CID 58075259

About 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-7-phenyl-7-prop-2-enyl-5,6-dihydrocyclopenta[d]pyrimidine-2,4-diamine

2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-7-phenyl-7-prop-2-enyl-5,6-dihydrocyclopenta[d]pyrimidine-2,4-diamine (PubChem CID 58075259) has the molecular formula C28H29ClN6O and a molecular weight of 501.03 g/mol. Its IUPAC name is 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-7-phenyl-7-prop-2-enyl-5,6-dihydrocyclopenta[d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-7-phenyl-7-prop-2-enyl-5,6-dihydrocyclopenta[d]pyrimidine-2,4-diamine
• PubChem CID: 58075259
• Molecular Formula: C28H29ClN6O
• Molecular Weight: 501.03 g/mol
• Exact Mass: 500.21
• IUPAC Name: 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-7-phenyl-7-prop-2-enyl-5,6-dihydrocyclopenta[d]pyrimidine-2,4-diamine
• SMILES: C=CCC1(c2ccccc2)CCc2c(NCC)nc(Nc3ccc(-n4cnc(Cl)c4)c(OC)c3)nc21
• InChI: InChI=1S/C28H29ClN6O/c1-4-14-28(19-9-7-6-8-10-19)15-13-21-25(28)33-27(34-26(21)30-5-2)32-20-11-12-22(23(16-20)36-3)35-17-24(29)31-18-35/h4,6-12,16-18H,1,5,13-15H2,2-3H3,(H2,30,32,33,34)
• InChIKey: PILCTQWGXNFHSG-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 76.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.03
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-7-phenyl-7-prop-2-enyl-5,6-dihydrocyclopenta[d]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-7-phenyl-7-prop-2-enyl-5,6-dihydrocyclopenta[d]pyrimidine-2,4-diamine (CID 58075259) is 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-7-phenyl-7-prop-2-enyl-5,6-dihydrocyclopenta[d]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-7-phenyl-7-prop-2-enyl-5,6-dihydrocyclopenta[d]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-7-phenyl-7-prop-2-enyl-5,6-dihydrocyclopenta[d]pyrimidine-2,4-diamine is C=CCC1(c2ccccc2)CCc2c(NCC)nc(Nc3ccc(-n4cnc(Cl)c4)c(OC)c3)nc21.

What is the InChIKey of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-7-phenyl-7-prop-2-enyl-5,6-dihydrocyclopenta[d]pyrimidine-2,4-diamine?

The InChIKey is PILCTQWGXNFHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O/c1-4-14-28(19-9-7-6-8-10-19)15-13-21-25(28)33-27(34-26(21)30-5-2)32-20-11-12-22(23(16-20)36-3)35-17-24(29)31-18-35/h4,6-12,16-18H,1,5,13-15H2,2-3H3,(H2,30,32,33,34).

What are the key properties of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-7-phenyl-7-prop-2-enyl-5,6-dihydrocyclopenta[d]pyrimidine-2,4-diamine?

2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-7-phenyl-7-prop-2-enyl-5,6-dihydrocyclopenta[d]pyrimidine-2,4-diamine has a molecular weight of 501.03 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-7-phenyl-7-prop-2-enyl-5,6-dihydrocyclopenta[d]pyrimidine-2,4-diamine is sourced from PubChem (CID 58075259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).