(2,4-diaminoquinazolin-6-yl)methyl 3,5-dimethylbenzoate

C18H18N4O2 — CID 3008601

IUPAC(2,4-diaminoquinazolin-6-yl)methyl 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCc2ccc3nc(N)nc(N)c3c2)c1
InChIInChI=1S/C18H18N4O2/c1-10-5-11(2)7-13(6-10)17(23)24-9-12-3-4-15-14(8-12)16(19)22-18(20)21-15/h3-8H,9H2,1-2H3,(H4,19,20,21,22)
InChIKeyKNSDDLROLPQGQN-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.77
Rot. Bonds3

About (2,4-diaminoquinazolin-6-yl)methyl 3,5-dimethylbenzoate

(2,4-diaminoquinazolin-6-yl)methyl 3,5-dimethylbenzoate (PubChem CID 3008601) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is (2,4-diaminoquinazolin-6-yl)methyl 3,5-dimethylbenzoate.

Molecular Properties

Compound Name(2,4-diaminoquinazolin-6-yl)methyl 3,5-dimethylbenzoate
PubChem CID3008601
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name(2,4-diaminoquinazolin-6-yl)methyl 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCc2ccc3nc(N)nc(N)c3c2)c1
InChIInChI=1S/C18H18N4O2/c1-10-5-11(2)7-13(6-10)17(23)24-9-12-3-4-15-14(8-12)16(19)22-18(20)21-15/h3-8H,9H2,1-2H3,(H4,19,20,21,22)
InChIKeyKNSDDLROLPQGQN-UHFFFAOYSA-N
XLogP2.77
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.77
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 3,5-dimethylbenzoate?
The IUPAC name of (2,4-diaminoquinazolin-6-yl)methyl 3,5-dimethylbenzoate (CID 3008601) is (2,4-diaminoquinazolin-6-yl)methyl 3,5-dimethylbenzoate.
What is the SMILES notation for (2,4-diaminoquinazolin-6-yl)methyl 3,5-dimethylbenzoate?
The canonical SMILES for (2,4-diaminoquinazolin-6-yl)methyl 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OCc2ccc3nc(N)nc(N)c3c2)c1.
What is the InChIKey of (2,4-diaminoquinazolin-6-yl)methyl 3,5-dimethylbenzoate?
The InChIKey is KNSDDLROLPQGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-10-5-11(2)7-13(6-10)17(23)24-9-12-3-4-15-14(8-12)16(19)22-18(20)21-15/h3-8H,9H2,1-2H3,(H4,19,20,21,22).
What are the key properties of (2,4-diaminoquinazolin-6-yl)methyl 3,5-dimethylbenzoate?
(2,4-diaminoquinazolin-6-yl)methyl 3,5-dimethylbenzoate has a molecular weight of 322.37 g/mol, XLogP of 2.77, 3 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 3,5-dimethylbenzoate is sourced from PubChem (CID 3008601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).