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

C27H33FN6O — CID 87798454

IUPAC4-(4-fluoro-2-methylphenyl)-8-oxido-8-[(1S)-1-phenylethyl]-N-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine
SMILESCc1cc(F)ccc1-c1nc(NCCN2CCCC2)nc2c1CNC[N+]2([O-])C(C)c1ccccc1
InChIInChI=1S/C27H33FN6O/c1-19-16-22(28)10-11-23(19)25-24-17-29-18-34(35,20(2)21-8-4-3-5-9-21)26(24)32-27(31-25)30-12-15-33-13-6-7-14-33/h3-5,8-11,16,20,29H,6-7,12-15,17-18H2,1-2H3,(H,30,31,32)
InChIKeyPIKAQJQMSLQCSQ-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.73
Rot. Bonds7

About 4-(4-fluoro-2-methylphenyl)-8-oxido-8-[(1S)-1-phenylethyl]-N-(2-pyrrolidin-1-ylethyl)-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-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine (PubChem CID 87798454) has the molecular formula C27H33FN6O and a molecular weight of 476.60 g/mol. Its IUPAC name is 4-(4-fluoro-2-methylphenyl)-8-oxido-8-[(1S)-1-phenylethyl]-N-(2-pyrrolidin-1-ylethyl)-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-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine
PubChem CID87798454
Molecular FormulaC27H33FN6O
Molecular Weight476.60 g/mol
Exact Mass476.27
IUPAC Name4-(4-fluoro-2-methylphenyl)-8-oxido-8-[(1S)-1-phenylethyl]-N-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine
SMILESCc1cc(F)ccc1-c1nc(NCCN2CCCC2)nc2c1CNC[N+]2([O-])C(C)c1ccccc1
InChIInChI=1S/C27H33FN6O/c1-19-16-22(28)10-11-23(19)25-24-17-29-18-34(35,20(2)21-8-4-3-5-9-21)26(24)32-27(31-25)30-12-15-33-13-6-7-14-33/h3-5,8-11,16,20,29H,6-7,12-15,17-18H2,1-2H3,(H,30,31,32)
InChIKeyPIKAQJQMSLQCSQ-UHFFFAOYSA-N
XLogP4.73
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methylphenyl)-8-oxido-8-[(1S)-1-phenylethyl]-N-(2-pyrrolidin-1-ylethyl)-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-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine (CID 87798454) is 4-(4-fluoro-2-methylphenyl)-8-oxido-8-[(1S)-1-phenylethyl]-N-(2-pyrrolidin-1-ylethyl)-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-(2-pyrrolidin-1-ylethyl)-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-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine is Cc1cc(F)ccc1-c1nc(NCCN2CCCC2)nc2c1CNC[N+]2([O-])C(C)c1ccccc1.
What is the InChIKey of 4-(4-fluoro-2-methylphenyl)-8-oxido-8-[(1S)-1-phenylethyl]-N-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine?
The InChIKey is PIKAQJQMSLQCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O/c1-19-16-22(28)10-11-23(19)25-24-17-29-18-34(35,20(2)21-8-4-3-5-9-21)26(24)32-27(31-25)30-12-15-33-13-6-7-14-33/h3-5,8-11,16,20,29H,6-7,12-15,17-18H2,1-2H3,(H,30,31,32).
What are the key properties of 4-(4-fluoro-2-methylphenyl)-8-oxido-8-[(1S)-1-phenylethyl]-N-(2-pyrrolidin-1-ylethyl)-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-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine has a molecular weight of 476.60 g/mol, XLogP of 4.73, 7 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-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine is sourced from PubChem (CID 87798454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).