(2,4-diaminoquinazolin-6-yl)methyl 2-benzylbenzoate

C23H20N4O2 — CID 3008595

IUPAC(2,4-diaminoquinazolin-6-yl)methyl 2-benzylbenzoate
SMILESNc1nc(N)c2cc(COC(=O)c3ccccc3Cc3ccccc3)ccc2n1
InChIInChI=1S/C23H20N4O2/c24-21-19-13-16(10-11-20(19)26-23(25)27-21)14-29-22(28)18-9-5-4-8-17(18)12-15-6-2-1-3-7-15/h1-11,13H,12,14H2,(H4,24,25,26,27)
InChIKeyVNEURDSMQLYPSF-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.74
Rot. Bonds5

About (2,4-diaminoquinazolin-6-yl)methyl 2-benzylbenzoate

(2,4-diaminoquinazolin-6-yl)methyl 2-benzylbenzoate (PubChem CID 3008595) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is (2,4-diaminoquinazolin-6-yl)methyl 2-benzylbenzoate.

Molecular Properties

Compound Name(2,4-diaminoquinazolin-6-yl)methyl 2-benzylbenzoate
PubChem CID3008595
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC Name(2,4-diaminoquinazolin-6-yl)methyl 2-benzylbenzoate
SMILESNc1nc(N)c2cc(COC(=O)c3ccccc3Cc3ccccc3)ccc2n1
InChIInChI=1S/C23H20N4O2/c24-21-19-13-16(10-11-20(19)26-23(25)27-21)14-29-22(28)18-9-5-4-8-17(18)12-15-6-2-1-3-7-15/h1-11,13H,12,14H2,(H4,24,25,26,27)
InChIKeyVNEURDSMQLYPSF-UHFFFAOYSA-N
XLogP3.74
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[3,5-bis(bromomethyl)phenyl]methyl 2-benzylbenzoate
CID 102160109
[2-amino-4-(methylamino)quinazolin-6-yl]methyl 2-sulfooxybenzoate
CID 142867636
benzyl 2,4-dibenzylbenzoate
CID 22352888
(2-bromophenyl)methyl 2-benzylbenzoate
CID 7809558
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-benzylbenzoate
CID 7809464
4-[[3-[[2-(hydroxymethyl)benzoyl]oxymethyl]benzoyl]oxymethyl]benzoic acid
CID 91368628
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-benzylbenzoate
CID 7631073
6-(phenylsulfanylmethyl)quinazoline-2,4-diamine
CID 10779267
[2-(methylamino)-2-oxoethyl] 2-benzylbenzoate
CID 18074052
ethyl 2-amino-5-benzyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 71608505
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-benzylbenzoate
CID 2587645
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-benzylbenzoate
CID 42985028

Frequently Asked Questions

What is the IUPAC name of (2,4-diaminoquinazolin-6-yl)methyl 2-benzylbenzoate?
The IUPAC name of (2,4-diaminoquinazolin-6-yl)methyl 2-benzylbenzoate (CID 3008595) is (2,4-diaminoquinazolin-6-yl)methyl 2-benzylbenzoate.
What is the SMILES notation for (2,4-diaminoquinazolin-6-yl)methyl 2-benzylbenzoate?
The canonical SMILES for (2,4-diaminoquinazolin-6-yl)methyl 2-benzylbenzoate is Nc1nc(N)c2cc(COC(=O)c3ccccc3Cc3ccccc3)ccc2n1.
What is the InChIKey of (2,4-diaminoquinazolin-6-yl)methyl 2-benzylbenzoate?
The InChIKey is VNEURDSMQLYPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2/c24-21-19-13-16(10-11-20(19)26-23(25)27-21)14-29-22(28)18-9-5-4-8-17(18)12-15-6-2-1-3-7-15/h1-11,13H,12,14H2,(H4,24,25,26,27).
What are the key properties of (2,4-diaminoquinazolin-6-yl)methyl 2-benzylbenzoate?
(2,4-diaminoquinazolin-6-yl)methyl 2-benzylbenzoate has a molecular weight of 384.44 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-diaminoquinazolin-6-yl)methyl 2-benzylbenzoate is sourced from PubChem (CID 3008595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).