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

C28H35FN6O — CID 87798515

IUPAC4-(4-fluoro-2-methylphenyl)-8-oxido-8-[(1S)-1-phenylethyl]-N-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine
SMILESCc1cc(F)ccc1-c1nc(NCCCN2CCCC2)nc2c1CNC[N+]2([O-])[C@@H](C)c1ccccc1
InChIInChI=1S/C28H35FN6O/c1-20-17-23(29)11-12-24(20)26-25-18-30-19-35(36,21(2)22-9-4-3-5-10-22)27(25)33-28(32-26)31-13-8-16-34-14-6-7-15-34/h3-5,9-12,17,21,30H,6-8,13-16,18-19H2,1-2H3,(H,31,32,33)/t21-,35?/m0/s1
InChIKeyFWBAXLIREFGMEG-YEMWWFHJSA-N
MW490.63 g/mol
LogP5.12
Rot. Bonds8

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

4-(4-fluoro-2-methylphenyl)-8-oxido-8-[(1S)-1-phenylethyl]-N-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine (PubChem CID 87798515) has the molecular formula C28H35FN6O and a molecular weight of 490.63 g/mol. Its IUPAC name is 4-(4-fluoro-2-methylphenyl)-8-oxido-8-[(1S)-1-phenylethyl]-N-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine.

Molecular Properties

Compound Name4-(4-fluoro-2-methylphenyl)-8-oxido-8-[(1S)-1-phenylethyl]-N-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine
PubChem CID87798515
Molecular FormulaC28H35FN6O
Molecular Weight490.63 g/mol
Exact Mass490.29
IUPAC Name4-(4-fluoro-2-methylphenyl)-8-oxido-8-[(1S)-1-phenylethyl]-N-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine
SMILESCc1cc(F)ccc1-c1nc(NCCCN2CCCC2)nc2c1CNC[N+]2([O-])[C@@H](C)c1ccccc1
InChIInChI=1S/C28H35FN6O/c1-20-17-23(29)11-12-24(20)26-25-18-30-19-35(36,21(2)22-9-4-3-5-10-22)27(25)33-28(32-26)31-13-8-16-34-14-6-7-15-34/h3-5,9-12,17,21,30H,6-8,13-16,18-19H2,1-2H3,(H,31,32,33)/t21-,35?/m0/s1
InChIKeyFWBAXLIREFGMEG-YEMWWFHJSA-N
XLogP5.12
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methylphenyl)-8-oxido-8-[(1S)-1-phenylethyl]-N-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine?
The IUPAC name of 4-(4-fluoro-2-methylphenyl)-8-oxido-8-[(1S)-1-phenylethyl]-N-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine (CID 87798515) is 4-(4-fluoro-2-methylphenyl)-8-oxido-8-[(1S)-1-phenylethyl]-N-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine.
What is the SMILES notation for 4-(4-fluoro-2-methylphenyl)-8-oxido-8-[(1S)-1-phenylethyl]-N-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine?
The canonical SMILES for 4-(4-fluoro-2-methylphenyl)-8-oxido-8-[(1S)-1-phenylethyl]-N-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine is Cc1cc(F)ccc1-c1nc(NCCCN2CCCC2)nc2c1CNC[N+]2([O-])[C@@H](C)c1ccccc1.
What is the InChIKey of 4-(4-fluoro-2-methylphenyl)-8-oxido-8-[(1S)-1-phenylethyl]-N-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine?
The InChIKey is FWBAXLIREFGMEG-YEMWWFHJSA-N. The full InChI is InChI=1S/C28H35FN6O/c1-20-17-23(29)11-12-24(20)26-25-18-30-19-35(36,21(2)22-9-4-3-5-10-22)27(25)33-28(32-26)31-13-8-16-34-14-6-7-15-34/h3-5,9-12,17,21,30H,6-8,13-16,18-19H2,1-2H3,(H,31,32,33)/t21-,35?/m0/s1.
What are the key properties of 4-(4-fluoro-2-methylphenyl)-8-oxido-8-[(1S)-1-phenylethyl]-N-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine?
4-(4-fluoro-2-methylphenyl)-8-oxido-8-[(1S)-1-phenylethyl]-N-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine has a molecular weight of 490.63 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methylphenyl)-8-oxido-8-[(1S)-1-phenylethyl]-N-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine is sourced from PubChem (CID 87798515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).