7-[4-aminobutan-2-yl(methyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C11H18N6O — CID 66281390

IUPAC7-[4-aminobutan-2-yl(methyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(N(C)C(C)CCN)cc2n[nH]c(=O)n12
InChIInChI=1S/C11H18N6O/c1-7(4-5-12)16(3)9-6-10-14-15-11(18)17(10)8(2)13-9/h6-7H,4-5,12H2,1-3H3,(H,15,18)
InChIKeyOWCCXZQMQIHDAI-UHFFFAOYSA-N
MW250.31 g/mol
LogP-0.10
Rot. Bonds4

About 7-[4-aminobutan-2-yl(methyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[4-aminobutan-2-yl(methyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66281390) has the molecular formula C11H18N6O and a molecular weight of 250.31 g/mol. Its IUPAC name is 7-[4-aminobutan-2-yl(methyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[4-aminobutan-2-yl(methyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66281390
Molecular FormulaC11H18N6O
Molecular Weight250.31 g/mol
Exact Mass250.15
IUPAC Name7-[4-aminobutan-2-yl(methyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(N(C)C(C)CCN)cc2n[nH]c(=O)n12
InChIInChI=1S/C11H18N6O/c1-7(4-5-12)16(3)9-6-10-14-15-11(18)17(10)8(2)13-9/h6-7H,4-5,12H2,1-3H3,(H,15,18)
InChIKeyOWCCXZQMQIHDAI-UHFFFAOYSA-N
XLogP-0.10
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[4-aminobutan-2-yl(methyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[4-aminobutan-2-yl(methyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66281390) is 7-[4-aminobutan-2-yl(methyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[4-aminobutan-2-yl(methyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[4-aminobutan-2-yl(methyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(N(C)C(C)CCN)cc2n[nH]c(=O)n12.
What is the InChIKey of 7-[4-aminobutan-2-yl(methyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is OWCCXZQMQIHDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O/c1-7(4-5-12)16(3)9-6-10-14-15-11(18)17(10)8(2)13-9/h6-7H,4-5,12H2,1-3H3,(H,15,18).
What are the key properties of 7-[4-aminobutan-2-yl(methyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[4-aminobutan-2-yl(methyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 250.31 g/mol, XLogP of -0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-aminobutan-2-yl(methyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66281390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).