2-amino-7-(4-butylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one

C29H31N3O2 — CID 127027434

IUPAC2-amino-7-(4-butylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one
SMILESCCCCc1ccc(-c2ccc3c(=O)n(C[C@@H]4CC[C@H](c5ccccc5)O4)c(N)nc3c2)cc1
InChIInChI=1S/C29H31N3O2/c1-2-3-7-20-10-12-21(13-11-20)23-14-16-25-26(18-23)31-29(30)32(28(25)33)19-24-15-17-27(34-24)22-8-5-4-6-9-22/h4-6,8-14,16,18,24,27H,2-3,7,15,17,19H2,1H3,(H2,30,31)/t24-,27+/m0/s1
InChIKeyAITYRGXUVZLLCM-RPLLCQBOSA-N
MW453.59 g/mol
LogP5.91
Rot. Bonds7

About 2-amino-7-(4-butylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one

2-amino-7-(4-butylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one (PubChem CID 127027434) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-amino-7-(4-butylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-amino-7-(4-butylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one
PubChem CID127027434
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name2-amino-7-(4-butylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one
SMILESCCCCc1ccc(-c2ccc3c(=O)n(C[C@@H]4CC[C@H](c5ccccc5)O4)c(N)nc3c2)cc1
InChIInChI=1S/C29H31N3O2/c1-2-3-7-20-10-12-21(13-11-20)23-14-16-25-26(18-23)31-29(30)32(28(25)33)19-24-15-17-27(34-24)22-8-5-4-6-9-22/h4-6,8-14,16,18,24,27H,2-3,7,15,17,19H2,1H3,(H2,30,31)/t24-,27+/m0/s1
InChIKeyAITYRGXUVZLLCM-RPLLCQBOSA-N
XLogP5.91
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-(4-butylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one?
The IUPAC name of 2-amino-7-(4-butylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one (CID 127027434) is 2-amino-7-(4-butylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 2-amino-7-(4-butylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one?
The canonical SMILES for 2-amino-7-(4-butylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one is CCCCc1ccc(-c2ccc3c(=O)n(C[C@@H]4CC[C@H](c5ccccc5)O4)c(N)nc3c2)cc1.
What is the InChIKey of 2-amino-7-(4-butylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one?
The InChIKey is AITYRGXUVZLLCM-RPLLCQBOSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-2-3-7-20-10-12-21(13-11-20)23-14-16-25-26(18-23)31-29(30)32(28(25)33)19-24-15-17-27(34-24)22-8-5-4-6-9-22/h4-6,8-14,16,18,24,27H,2-3,7,15,17,19H2,1H3,(H2,30,31)/t24-,27+/m0/s1.
What are the key properties of 2-amino-7-(4-butylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one?
2-amino-7-(4-butylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one has a molecular weight of 453.59 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-(4-butylphenyl)-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 127027434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).