2,7-dimethyl-6-morpholin-4-yl-3H-pyrido[3,4-d]pyrimidin-7-ium-4-one

C13H17N4O2+ — CID 165178713

IUPAC2,7-dimethyl-6-morpholin-4-yl-3H-pyrido[3,4-d]pyrimidin-7-ium-4-one
SMILESCc1nc2c[n+](C)c(N3CCOCC3)cc2c(=O)[nH]1
InChIInChI=1S/C13H16N4O2/c1-9-14-11-8-16(2)12(7-10(11)13(18)15-9)17-3-5-19-6-4-17/h7-8H,3-6H2,1-2H3/p+1
InChIKeyNDOUTLYVBWUPKL-UHFFFAOYSA-O
MW261.31 g/mol
LogP-0.11
Rot. Bonds1

About 2,7-dimethyl-6-morpholin-4-yl-3H-pyrido[3,4-d]pyrimidin-7-ium-4-one

2,7-dimethyl-6-morpholin-4-yl-3H-pyrido[3,4-d]pyrimidin-7-ium-4-one (PubChem CID 165178713) has the molecular formula C13H17N4O2+ and a molecular weight of 261.31 g/mol. Its IUPAC name is 2,7-dimethyl-6-morpholin-4-yl-3H-pyrido[3,4-d]pyrimidin-7-ium-4-one.

Molecular Properties

Compound Name2,7-dimethyl-6-morpholin-4-yl-3H-pyrido[3,4-d]pyrimidin-7-ium-4-one
PubChem CID165178713
Molecular FormulaC13H17N4O2+
Molecular Weight261.31 g/mol
Exact Mass261.13
IUPAC Name2,7-dimethyl-6-morpholin-4-yl-3H-pyrido[3,4-d]pyrimidin-7-ium-4-one
SMILESCc1nc2c[n+](C)c(N3CCOCC3)cc2c(=O)[nH]1
InChIInChI=1S/C13H16N4O2/c1-9-14-11-8-16(2)12(7-10(11)13(18)15-9)17-3-5-19-6-4-17/h7-8H,3-6H2,1-2H3/p+1
InChIKeyNDOUTLYVBWUPKL-UHFFFAOYSA-O
XLogP-0.11
TPSA62.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-6-morpholin-4-yl-3H-pyrido[3,4-d]pyrimidin-7-ium-4-one?
The IUPAC name of 2,7-dimethyl-6-morpholin-4-yl-3H-pyrido[3,4-d]pyrimidin-7-ium-4-one (CID 165178713) is 2,7-dimethyl-6-morpholin-4-yl-3H-pyrido[3,4-d]pyrimidin-7-ium-4-one.
What is the SMILES notation for 2,7-dimethyl-6-morpholin-4-yl-3H-pyrido[3,4-d]pyrimidin-7-ium-4-one?
The canonical SMILES for 2,7-dimethyl-6-morpholin-4-yl-3H-pyrido[3,4-d]pyrimidin-7-ium-4-one is Cc1nc2c[n+](C)c(N3CCOCC3)cc2c(=O)[nH]1.
What is the InChIKey of 2,7-dimethyl-6-morpholin-4-yl-3H-pyrido[3,4-d]pyrimidin-7-ium-4-one?
The InChIKey is NDOUTLYVBWUPKL-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16N4O2/c1-9-14-11-8-16(2)12(7-10(11)13(18)15-9)17-3-5-19-6-4-17/h7-8H,3-6H2,1-2H3/p+1.
What are the key properties of 2,7-dimethyl-6-morpholin-4-yl-3H-pyrido[3,4-d]pyrimidin-7-ium-4-one?
2,7-dimethyl-6-morpholin-4-yl-3H-pyrido[3,4-d]pyrimidin-7-ium-4-one has a molecular weight of 261.31 g/mol, XLogP of -0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-6-morpholin-4-yl-3H-pyrido[3,4-d]pyrimidin-7-ium-4-one is sourced from PubChem (CID 165178713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).