methyl 2-[2-[methyl(5-pyrrolidin-1-ylpentyl)amino]-3-phenyl-4H-quinazolin-4-yl]acetate

C27H36N4O2 — CID 25112356

IUPACmethyl 2-[2-[methyl(5-pyrrolidin-1-ylpentyl)amino]-3-phenyl-4H-quinazolin-4-yl]acetate
SMILESCOC(=O)CC1c2ccccc2N=C(N(C)CCCCCN2CCCC2)N1c1ccccc1
InChIInChI=1S/C27H36N4O2/c1-29(17-9-4-10-18-30-19-11-12-20-30)27-28-24-16-8-7-15-23(24)25(21-26(32)33-2)31(27)22-13-5-3-6-14-22/h3,5-8,13-16,25H,4,9-12,17-21H2,1-2H3
InChIKeyXJHWSJMWAMLTTJ-UHFFFAOYSA-N
MW448.61 g/mol
LogP5.00
Rot. Bonds9

About methyl 2-[2-[methyl(5-pyrrolidin-1-ylpentyl)amino]-3-phenyl-4H-quinazolin-4-yl]acetate

methyl 2-[2-[methyl(5-pyrrolidin-1-ylpentyl)amino]-3-phenyl-4H-quinazolin-4-yl]acetate (PubChem CID 25112356) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is methyl 2-[2-[methyl(5-pyrrolidin-1-ylpentyl)amino]-3-phenyl-4H-quinazolin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[methyl(5-pyrrolidin-1-ylpentyl)amino]-3-phenyl-4H-quinazolin-4-yl]acetate
PubChem CID25112356
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Namemethyl 2-[2-[methyl(5-pyrrolidin-1-ylpentyl)amino]-3-phenyl-4H-quinazolin-4-yl]acetate
SMILESCOC(=O)CC1c2ccccc2N=C(N(C)CCCCCN2CCCC2)N1c1ccccc1
InChIInChI=1S/C27H36N4O2/c1-29(17-9-4-10-18-30-19-11-12-20-30)27-28-24-16-8-7-15-23(24)25(21-26(32)33-2)31(27)22-13-5-3-6-14-22/h3,5-8,13-16,25H,4,9-12,17-21H2,1-2H3
InChIKeyXJHWSJMWAMLTTJ-UHFFFAOYSA-N
XLogP5.00
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[methyl(5-pyrrolidin-1-ylpentyl)amino]-3-phenyl-4H-quinazolin-4-yl]acetate?
The IUPAC name of methyl 2-[2-[methyl(5-pyrrolidin-1-ylpentyl)amino]-3-phenyl-4H-quinazolin-4-yl]acetate (CID 25112356) is methyl 2-[2-[methyl(5-pyrrolidin-1-ylpentyl)amino]-3-phenyl-4H-quinazolin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[methyl(5-pyrrolidin-1-ylpentyl)amino]-3-phenyl-4H-quinazolin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[methyl(5-pyrrolidin-1-ylpentyl)amino]-3-phenyl-4H-quinazolin-4-yl]acetate is COC(=O)CC1c2ccccc2N=C(N(C)CCCCCN2CCCC2)N1c1ccccc1.
What is the InChIKey of methyl 2-[2-[methyl(5-pyrrolidin-1-ylpentyl)amino]-3-phenyl-4H-quinazolin-4-yl]acetate?
The InChIKey is XJHWSJMWAMLTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-29(17-9-4-10-18-30-19-11-12-20-30)27-28-24-16-8-7-15-23(24)25(21-26(32)33-2)31(27)22-13-5-3-6-14-22/h3,5-8,13-16,25H,4,9-12,17-21H2,1-2H3.
What are the key properties of methyl 2-[2-[methyl(5-pyrrolidin-1-ylpentyl)amino]-3-phenyl-4H-quinazolin-4-yl]acetate?
methyl 2-[2-[methyl(5-pyrrolidin-1-ylpentyl)amino]-3-phenyl-4H-quinazolin-4-yl]acetate has a molecular weight of 448.61 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[methyl(5-pyrrolidin-1-ylpentyl)amino]-3-phenyl-4H-quinazolin-4-yl]acetate is sourced from PubChem (CID 25112356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).