(2,4-diaminoquinazolin-6-yl)methyl 3-phenylbenzoate

C22H18N4O2 — CID 3008599

IUPAC(2,4-diaminoquinazolin-6-yl)methyl 3-phenylbenzoate
SMILESNc1nc(N)c2cc(COC(=O)c3cccc(-c4ccccc4)c3)ccc2n1
InChIInChI=1S/C22H18N4O2/c23-20-18-11-14(9-10-19(18)25-22(24)26-20)13-28-21(27)17-8-4-7-16(12-17)15-5-2-1-3-6-15/h1-12H,13H2,(H4,23,24,25,26)
InChIKeyVUMQRKIKQILZBZ-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.82
Rot. Bonds4

About (2,4-diaminoquinazolin-6-yl)methyl 3-phenylbenzoate

(2,4-diaminoquinazolin-6-yl)methyl 3-phenylbenzoate (PubChem CID 3008599) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is (2,4-diaminoquinazolin-6-yl)methyl 3-phenylbenzoate.

Molecular Properties

Compound Name(2,4-diaminoquinazolin-6-yl)methyl 3-phenylbenzoate
PubChem CID3008599
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Name(2,4-diaminoquinazolin-6-yl)methyl 3-phenylbenzoate
SMILESNc1nc(N)c2cc(COC(=O)c3cccc(-c4ccccc4)c3)ccc2n1
InChIInChI=1S/C22H18N4O2/c23-20-18-11-14(9-10-19(18)25-22(24)26-20)13-28-21(27)17-8-4-7-16(12-17)15-5-2-1-3-6-15/h1-12H,13H2,(H4,23,24,25,26)
InChIKeyVUMQRKIKQILZBZ-UHFFFAOYSA-N
XLogP3.82
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,4-diaminoquinazolin-6-yl)methyl 3-phenylbenzoate?
The IUPAC name of (2,4-diaminoquinazolin-6-yl)methyl 3-phenylbenzoate (CID 3008599) is (2,4-diaminoquinazolin-6-yl)methyl 3-phenylbenzoate.
What is the SMILES notation for (2,4-diaminoquinazolin-6-yl)methyl 3-phenylbenzoate?
The canonical SMILES for (2,4-diaminoquinazolin-6-yl)methyl 3-phenylbenzoate is Nc1nc(N)c2cc(COC(=O)c3cccc(-c4ccccc4)c3)ccc2n1.
What is the InChIKey of (2,4-diaminoquinazolin-6-yl)methyl 3-phenylbenzoate?
The InChIKey is VUMQRKIKQILZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2/c23-20-18-11-14(9-10-19(18)25-22(24)26-20)13-28-21(27)17-8-4-7-16(12-17)15-5-2-1-3-6-15/h1-12H,13H2,(H4,23,24,25,26).
What are the key properties of (2,4-diaminoquinazolin-6-yl)methyl 3-phenylbenzoate?
(2,4-diaminoquinazolin-6-yl)methyl 3-phenylbenzoate has a molecular weight of 370.41 g/mol, XLogP of 3.82, 4 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 3-phenylbenzoate is sourced from PubChem (CID 3008599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).