1,3-dimethyl-6-(3-morpholin-4-ium-4-ylpropyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione

C15H27N5O3+2 — CID 7167559

IUPAC1,3-dimethyl-6-(3-morpholin-4-ium-4-ylpropyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
SMILESCn1c2c(c(=O)n(C)c1=O)C[NH+](CCC[NH+]1CCOCC1)CN2
InChIInChI=1S/C15H25N5O3/c1-17-13-12(14(21)18(2)15(17)22)10-20(11-16-13)5-3-4-19-6-8-23-9-7-19/h16H,3-11H2,1-2H3/p+2
InChIKeyACPWKJIUUOAQNT-UHFFFAOYSA-P
MW325.41 g/mol
LogP-3.84
Rot. Bonds4

About 1,3-dimethyl-6-(3-morpholin-4-ium-4-ylpropyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione

1,3-dimethyl-6-(3-morpholin-4-ium-4-ylpropyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione (PubChem CID 7167559) has the molecular formula C15H27N5O3+2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1,3-dimethyl-6-(3-morpholin-4-ium-4-ylpropyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-6-(3-morpholin-4-ium-4-ylpropyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
PubChem CID7167559
Molecular FormulaC15H27N5O3+2
Molecular Weight325.41 g/mol
Exact Mass325.21
IUPAC Name1,3-dimethyl-6-(3-morpholin-4-ium-4-ylpropyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
SMILESCn1c2c(c(=O)n(C)c1=O)C[NH+](CCC[NH+]1CCOCC1)CN2
InChIInChI=1S/C15H25N5O3/c1-17-13-12(14(21)18(2)15(17)22)10-20(11-16-13)5-3-4-19-6-8-23-9-7-19/h16H,3-11H2,1-2H3/p+2
InChIKeyACPWKJIUUOAQNT-UHFFFAOYSA-P
XLogP-3.84
TPSA74.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 5-3.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-(3-morpholin-4-ium-4-ylpropyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
The IUPAC name of 1,3-dimethyl-6-(3-morpholin-4-ium-4-ylpropyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione (CID 7167559) is 1,3-dimethyl-6-(3-morpholin-4-ium-4-ylpropyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-6-(3-morpholin-4-ium-4-ylpropyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
The canonical SMILES for 1,3-dimethyl-6-(3-morpholin-4-ium-4-ylpropyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione is Cn1c2c(c(=O)n(C)c1=O)C[NH+](CCC[NH+]1CCOCC1)CN2.
What is the InChIKey of 1,3-dimethyl-6-(3-morpholin-4-ium-4-ylpropyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
The InChIKey is ACPWKJIUUOAQNT-UHFFFAOYSA-P. The full InChI is InChI=1S/C15H25N5O3/c1-17-13-12(14(21)18(2)15(17)22)10-20(11-16-13)5-3-4-19-6-8-23-9-7-19/h16H,3-11H2,1-2H3/p+2.
What are the key properties of 1,3-dimethyl-6-(3-morpholin-4-ium-4-ylpropyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
1,3-dimethyl-6-(3-morpholin-4-ium-4-ylpropyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione has a molecular weight of 325.41 g/mol, XLogP of -3.84, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-(3-morpholin-4-ium-4-ylpropyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione is sourced from PubChem (CID 7167559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).