3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-6-chloroquinazolin-4-one

C19H16ClN7O — CID 8005584

IUPAC3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-6-chloroquinazolin-4-one
SMILESCc1ccccc1Nc1nc(N)nc(Cn2cnc3ccc(Cl)cc3c2=O)n1
InChIInChI=1S/C19H16ClN7O/c1-11-4-2-3-5-14(11)23-19-25-16(24-18(21)26-19)9-27-10-22-15-7-6-12(20)8-13(15)17(27)28/h2-8,10H,9H2,1H3,(H3,21,23,24,25,26)
InChIKeyUBDCZSZAXJXAJM-UHFFFAOYSA-N
MW393.84 g/mol
LogP2.92
Rot. Bonds4

About 3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-6-chloroquinazolin-4-one

3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-6-chloroquinazolin-4-one (PubChem CID 8005584) has the molecular formula C19H16ClN7O and a molecular weight of 393.84 g/mol. Its IUPAC name is 3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-6-chloroquinazolin-4-one.

Molecular Properties

Compound Name3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-6-chloroquinazolin-4-one
PubChem CID8005584
Molecular FormulaC19H16ClN7O
Molecular Weight393.84 g/mol
Exact Mass393.11
IUPAC Name3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-6-chloroquinazolin-4-one
SMILESCc1ccccc1Nc1nc(N)nc(Cn2cnc3ccc(Cl)cc3c2=O)n1
InChIInChI=1S/C19H16ClN7O/c1-11-4-2-3-5-14(11)23-19-25-16(24-18(21)26-19)9-27-10-22-15-7-6-12(20)8-13(15)17(27)28/h2-8,10H,9H2,1H3,(H3,21,23,24,25,26)
InChIKeyUBDCZSZAXJXAJM-UHFFFAOYSA-N
XLogP2.92
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.84
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-6-chloroquinazolin-4-one?
The IUPAC name of 3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-6-chloroquinazolin-4-one (CID 8005584) is 3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-6-chloroquinazolin-4-one.
What is the SMILES notation for 3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-6-chloroquinazolin-4-one?
The canonical SMILES for 3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-6-chloroquinazolin-4-one is Cc1ccccc1Nc1nc(N)nc(Cn2cnc3ccc(Cl)cc3c2=O)n1.
What is the InChIKey of 3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-6-chloroquinazolin-4-one?
The InChIKey is UBDCZSZAXJXAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN7O/c1-11-4-2-3-5-14(11)23-19-25-16(24-18(21)26-19)9-27-10-22-15-7-6-12(20)8-13(15)17(27)28/h2-8,10H,9H2,1H3,(H3,21,23,24,25,26).
What are the key properties of 3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-6-chloroquinazolin-4-one?
3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-6-chloroquinazolin-4-one has a molecular weight of 393.84 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-6-chloroquinazolin-4-one is sourced from PubChem (CID 8005584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).