2-[1-[4-(methylamino)-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile

C14H17N7O — CID 174201654

IUPAC2-[1-[4-(methylamino)-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile
SMILESCNc1nc(N2CCC(CC#N)CC2)nc2cn[nH]c(=O)c12
InChIInChI=1S/C14H17N7O/c1-16-12-11-10(8-17-20-13(11)22)18-14(19-12)21-6-3-9(2-5-15)4-7-21/h8-9H,2-4,6-7H2,1H3,(H,20,22)(H,16,18,19)
InChIKeyQRVFNULODOZQDL-UHFFFAOYSA-N
MW299.34 g/mol
LogP0.88
Rot. Bonds3

About 2-[1-[4-(methylamino)-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile

2-[1-[4-(methylamino)-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile (PubChem CID 174201654) has the molecular formula C14H17N7O and a molecular weight of 299.34 g/mol. Its IUPAC name is 2-[1-[4-(methylamino)-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[4-(methylamino)-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile
PubChem CID174201654
Molecular FormulaC14H17N7O
Molecular Weight299.34 g/mol
Exact Mass299.15
IUPAC Name2-[1-[4-(methylamino)-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile
SMILESCNc1nc(N2CCC(CC#N)CC2)nc2cn[nH]c(=O)c12
InChIInChI=1S/C14H17N7O/c1-16-12-11-10(8-17-20-13(11)22)18-14(19-12)21-6-3-9(2-5-15)4-7-21/h8-9H,2-4,6-7H2,1H3,(H,20,22)(H,16,18,19)
InChIKeyQRVFNULODOZQDL-UHFFFAOYSA-N
XLogP0.88
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(methylamino)-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile?
The IUPAC name of 2-[1-[4-(methylamino)-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile (CID 174201654) is 2-[1-[4-(methylamino)-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-[4-(methylamino)-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[1-[4-(methylamino)-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile is CNc1nc(N2CCC(CC#N)CC2)nc2cn[nH]c(=O)c12.
What is the InChIKey of 2-[1-[4-(methylamino)-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile?
The InChIKey is QRVFNULODOZQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N7O/c1-16-12-11-10(8-17-20-13(11)22)18-14(19-12)21-6-3-9(2-5-15)4-7-21/h8-9H,2-4,6-7H2,1H3,(H,20,22)(H,16,18,19).
What are the key properties of 2-[1-[4-(methylamino)-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile?
2-[1-[4-(methylamino)-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile has a molecular weight of 299.34 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(methylamino)-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 174201654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).