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

C26H30ClFN6O — CID 87798263

IUPAC8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-8-oxido-N-(2-piperidin-1-ylethyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine
SMILESCc1cc(F)ccc1-c1nc(NCCN2CCCCC2)nc2c1CNC[N+]2([O-])c1ccccc1Cl
InChIInChI=1S/C26H30ClFN6O/c1-18-15-19(28)9-10-20(18)24-21-16-29-17-34(35,23-8-4-3-7-22(23)27)25(21)32-26(31-24)30-11-14-33-12-5-2-6-13-33/h3-4,7-10,15,29H,2,5-6,11-14,16-17H2,1H3,(H,30,31,32)
InChIKeyNYDXVXYKZOUMHI-UHFFFAOYSA-N
MW497.02 g/mol
LogP5.34
Rot. Bonds6

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

8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-8-oxido-N-(2-piperidin-1-ylethyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine (PubChem CID 87798263) has the molecular formula C26H30ClFN6O and a molecular weight of 497.02 g/mol. Its IUPAC name is 8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-8-oxido-N-(2-piperidin-1-ylethyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine.

Molecular Properties

Compound Name8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-8-oxido-N-(2-piperidin-1-ylethyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine
PubChem CID87798263
Molecular FormulaC26H30ClFN6O
Molecular Weight497.02 g/mol
Exact Mass496.22
IUPAC Name8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-8-oxido-N-(2-piperidin-1-ylethyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine
SMILESCc1cc(F)ccc1-c1nc(NCCN2CCCCC2)nc2c1CNC[N+]2([O-])c1ccccc1Cl
InChIInChI=1S/C26H30ClFN6O/c1-18-15-19(28)9-10-20(18)24-21-16-29-17-34(35,23-8-4-3-7-22(23)27)25(21)32-26(31-24)30-11-14-33-12-5-2-6-13-33/h3-4,7-10,15,29H,2,5-6,11-14,16-17H2,1H3,(H,30,31,32)
InChIKeyNYDXVXYKZOUMHI-UHFFFAOYSA-N
XLogP5.34
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.02
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-8-oxido-N-(2-piperidin-1-ylethyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine?
The IUPAC name of 8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-8-oxido-N-(2-piperidin-1-ylethyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine (CID 87798263) is 8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-8-oxido-N-(2-piperidin-1-ylethyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine.
What is the SMILES notation for 8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-8-oxido-N-(2-piperidin-1-ylethyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine?
The canonical SMILES for 8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-8-oxido-N-(2-piperidin-1-ylethyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine is Cc1cc(F)ccc1-c1nc(NCCN2CCCCC2)nc2c1CNC[N+]2([O-])c1ccccc1Cl.
What is the InChIKey of 8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-8-oxido-N-(2-piperidin-1-ylethyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine?
The InChIKey is NYDXVXYKZOUMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN6O/c1-18-15-19(28)9-10-20(18)24-21-16-29-17-34(35,23-8-4-3-7-22(23)27)25(21)32-26(31-24)30-11-14-33-12-5-2-6-13-33/h3-4,7-10,15,29H,2,5-6,11-14,16-17H2,1H3,(H,30,31,32).
What are the key properties of 8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-8-oxido-N-(2-piperidin-1-ylethyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine?
8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-8-oxido-N-(2-piperidin-1-ylethyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine has a molecular weight of 497.02 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-8-oxido-N-(2-piperidin-1-ylethyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine is sourced from PubChem (CID 87798263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).