methyl 2-[2-[5-aminopentyl(methyl)amino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetate

C29H34N4O2 — CID 67498800

IUPACmethyl 2-[2-[5-aminopentyl(methyl)amino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetate
SMILESCOC(=O)CC1c2ccccc2N=C(N(C)CCCCCN)N1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H34N4O2/c1-32(20-10-4-9-19-30)29-31-26-14-8-7-13-25(26)27(21-28(34)35-2)33(29)24-17-15-23(16-18-24)22-11-5-3-6-12-22/h3,5-8,11-18,27H,4,9-10,19-21,30H2,1-2H3
InChIKeyPSGCVUJGUZXNSS-UHFFFAOYSA-N
MW470.62 g/mol
LogP5.53
Rot. Bonds9

About methyl 2-[2-[5-aminopentyl(methyl)amino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetate

methyl 2-[2-[5-aminopentyl(methyl)amino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetate (PubChem CID 67498800) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is methyl 2-[2-[5-aminopentyl(methyl)amino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[5-aminopentyl(methyl)amino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetate
PubChem CID67498800
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC Namemethyl 2-[2-[5-aminopentyl(methyl)amino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetate
SMILESCOC(=O)CC1c2ccccc2N=C(N(C)CCCCCN)N1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H34N4O2/c1-32(20-10-4-9-19-30)29-31-26-14-8-7-13-25(26)27(21-28(34)35-2)33(29)24-17-15-23(16-18-24)22-11-5-3-6-12-22/h3,5-8,11-18,27H,4,9-10,19-21,30H2,1-2H3
InChIKeyPSGCVUJGUZXNSS-UHFFFAOYSA-N
XLogP5.53
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 55.53
H-Bond Donors ≤ 51
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-[5-aminopentyl(methyl)amino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetate?
The IUPAC name of methyl 2-[2-[5-aminopentyl(methyl)amino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetate (CID 67498800) is methyl 2-[2-[5-aminopentyl(methyl)amino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[5-aminopentyl(methyl)amino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[5-aminopentyl(methyl)amino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetate is COC(=O)CC1c2ccccc2N=C(N(C)CCCCCN)N1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl 2-[2-[5-aminopentyl(methyl)amino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetate?
The InChIKey is PSGCVUJGUZXNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2/c1-32(20-10-4-9-19-30)29-31-26-14-8-7-13-25(26)27(21-28(34)35-2)33(29)24-17-15-23(16-18-24)22-11-5-3-6-12-22/h3,5-8,11-18,27H,4,9-10,19-21,30H2,1-2H3.
What are the key properties of methyl 2-[2-[5-aminopentyl(methyl)amino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetate?
methyl 2-[2-[5-aminopentyl(methyl)amino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetate has a molecular weight of 470.62 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[5-aminopentyl(methyl)amino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetate is sourced from PubChem (CID 67498800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).