4-(4-fluoro-2-methylphenyl)-8-oxido-N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-8-ium-2-amine

C20H27FN6O — CID 87841934

IUPAC4-(4-fluoro-2-methylphenyl)-8-oxido-N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-8-ium-2-amine
SMILESCc1cc(F)ccc1-c1nc(NCCCN2CCCC2)nc2c1CNC[NH+]2[O-]
InChIInChI=1S/C20H27FN6O/c1-14-11-15(21)5-6-16(14)18-17-12-22-13-27(28)19(17)25-20(24-18)23-7-4-10-26-8-2-3-9-26/h5-6,11,22,27H,2-4,7-10,12-13H2,1H3,(H,23,24,25)
InChIKeyJZSGWRINJWYOCO-UHFFFAOYSA-N
MW386.48 g/mol
LogP1.56
Rot. Bonds6

About 4-(4-fluoro-2-methylphenyl)-8-oxido-N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-8-ium-2-amine

4-(4-fluoro-2-methylphenyl)-8-oxido-N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-8-ium-2-amine (PubChem CID 87841934) has the molecular formula C20H27FN6O and a molecular weight of 386.48 g/mol. Its IUPAC name is 4-(4-fluoro-2-methylphenyl)-8-oxido-N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-8-ium-2-amine.

Molecular Properties

Compound Name4-(4-fluoro-2-methylphenyl)-8-oxido-N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-8-ium-2-amine
PubChem CID87841934
Molecular FormulaC20H27FN6O
Molecular Weight386.48 g/mol
Exact Mass386.22
IUPAC Name4-(4-fluoro-2-methylphenyl)-8-oxido-N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-8-ium-2-amine
SMILESCc1cc(F)ccc1-c1nc(NCCCN2CCCC2)nc2c1CNC[NH+]2[O-]
InChIInChI=1S/C20H27FN6O/c1-14-11-15(21)5-6-16(14)18-17-12-22-13-27(28)19(17)25-20(24-18)23-7-4-10-26-8-2-3-9-26/h5-6,11,22,27H,2-4,7-10,12-13H2,1H3,(H,23,24,25)
InChIKeyJZSGWRINJWYOCO-UHFFFAOYSA-N
XLogP1.56
TPSA80.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methylphenyl)-8-oxido-N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-8-ium-2-amine?
The IUPAC name of 4-(4-fluoro-2-methylphenyl)-8-oxido-N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-8-ium-2-amine (CID 87841934) is 4-(4-fluoro-2-methylphenyl)-8-oxido-N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-8-ium-2-amine.
What is the SMILES notation for 4-(4-fluoro-2-methylphenyl)-8-oxido-N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-8-ium-2-amine?
The canonical SMILES for 4-(4-fluoro-2-methylphenyl)-8-oxido-N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-8-ium-2-amine is Cc1cc(F)ccc1-c1nc(NCCCN2CCCC2)nc2c1CNC[NH+]2[O-].
What is the InChIKey of 4-(4-fluoro-2-methylphenyl)-8-oxido-N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-8-ium-2-amine?
The InChIKey is JZSGWRINJWYOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN6O/c1-14-11-15(21)5-6-16(14)18-17-12-22-13-27(28)19(17)25-20(24-18)23-7-4-10-26-8-2-3-9-26/h5-6,11,22,27H,2-4,7-10,12-13H2,1H3,(H,23,24,25).
What are the key properties of 4-(4-fluoro-2-methylphenyl)-8-oxido-N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-8-ium-2-amine?
4-(4-fluoro-2-methylphenyl)-8-oxido-N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-8-ium-2-amine has a molecular weight of 386.48 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methylphenyl)-8-oxido-N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-8-ium-2-amine is sourced from PubChem (CID 87841934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).