2-amino-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C14H15N5O — CID 138522800

IUPAC2-amino-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCc1ccc2c(c1)C(=O)N(C)c1cnc(N)nc1N2C
InChIInChI=1S/C14H15N5O/c1-8-4-5-10-9(6-8)13(20)19(3)11-7-16-14(15)17-12(11)18(10)2/h4-7H,1-3H3,(H2,15,16,17)
InChIKeyTYMAYUSDHWWKLS-UHFFFAOYSA-N
MW269.31 g/mol
LogP1.73
Rot. Bonds

About 2-amino-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

2-amino-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 138522800) has the molecular formula C14H15N5O and a molecular weight of 269.31 g/mol. Its IUPAC name is 2-amino-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-amino-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID138522800
Molecular FormulaC14H15N5O
Molecular Weight269.31 g/mol
Exact Mass269.13
IUPAC Name2-amino-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCc1ccc2c(c1)C(=O)N(C)c1cnc(N)nc1N2C
InChIInChI=1S/C14H15N5O/c1-8-4-5-10-9(6-8)13(20)19(3)11-7-16-14(15)17-12(11)18(10)2/h4-7H,1-3H3,(H2,15,16,17)
InChIKeyTYMAYUSDHWWKLS-UHFFFAOYSA-N
XLogP1.73
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-amino-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 138522800) is 2-amino-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-amino-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-amino-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is Cc1ccc2c(c1)C(=O)N(C)c1cnc(N)nc1N2C.
What is the InChIKey of 2-amino-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is TYMAYUSDHWWKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O/c1-8-4-5-10-9(6-8)13(20)19(3)11-7-16-14(15)17-12(11)18(10)2/h4-7H,1-3H3,(H2,15,16,17).
What are the key properties of 2-amino-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
2-amino-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 269.31 g/mol, XLogP of 1.73, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 138522800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).