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

C27H33FN6O — CID 87843530

IUPAC4-(4-fluoro-2-methylphenyl)-8-(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-])c1ccccc1C
InChIInChI=1S/C27H33FN6O/c1-19-8-4-5-9-24(19)34(35)18-29-17-23-25(22-11-10-21(28)16-20(22)2)31-27(32-26(23)34)30-12-15-33-13-6-3-7-14-33/h4-5,8-11,16,29H,3,6-7,12-15,17-18H2,1-2H3,(H,30,31,32)
InChIKeyAVIWVKYQGQKYER-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.99
Rot. Bonds6

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

4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-8-oxido-N-(2-piperidin-1-ylethyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine (PubChem CID 87843530) has the molecular formula C27H33FN6O and a molecular weight of 476.60 g/mol. Its IUPAC name is 4-(4-fluoro-2-methylphenyl)-8-(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 Name4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-8-oxido-N-(2-piperidin-1-ylethyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine
PubChem CID87843530
Molecular FormulaC27H33FN6O
Molecular Weight476.60 g/mol
Exact Mass476.27
IUPAC Name4-(4-fluoro-2-methylphenyl)-8-(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-])c1ccccc1C
InChIInChI=1S/C27H33FN6O/c1-19-8-4-5-9-24(19)34(35)18-29-17-23-25(22-11-10-21(28)16-20(22)2)31-27(32-26(23)34)30-12-15-33-13-6-3-7-14-33/h4-5,8-11,16,29H,3,6-7,12-15,17-18H2,1-2H3,(H,30,31,32)
InChIKeyAVIWVKYQGQKYER-UHFFFAOYSA-N
XLogP4.99
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.99
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-(2-methylphenyl)-8-oxido-N-(2-piperidin-1-ylethyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine with MolForge

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Related Compounds

4-(4-fluoro-2-methylphenyl)-2-(2-piperidin-1-ylethylamino)-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one
CID 69460760
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
4-(2,4-difluorophenyl)-2-(3-fluorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808305
4-(2-methylphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 118250358
2-[[4-(4-fluoro-2-methylphenyl)-8-oxido-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-8-ium-2-yl]amino]-2-methylpropane-1,3-diol
CID 87843564
2-N,4-N-bis(2-piperidin-1-ylethyl)quinazoline-2,4-diamine
CID 66904247
N-[2-(azepan-1-yl)ethyl]-3-fluoroaniline
CID 62575706
N-[2-(azepan-1-yl)ethyl]-2,6-dimethylaniline
CID 54807240
4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667519
4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(2-piperidin-1-ylethyl)pyridin-2-amine
CID 22037335
2-N-[2-(azepan-1-yl)ethyl]-3-methylbenzene-1,2-diamine
CID 113333701
4-fluoro-2-N-(2-piperidin-1-ylethyl)benzene-1,2-diamine
CID 62377830

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methylphenyl)-8-(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 4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-8-oxido-N-(2-piperidin-1-ylethyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine (CID 87843530) is 4-(4-fluoro-2-methylphenyl)-8-(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 4-(4-fluoro-2-methylphenyl)-8-(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 4-(4-fluoro-2-methylphenyl)-8-(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-])c1ccccc1C.
What is the InChIKey of 4-(4-fluoro-2-methylphenyl)-8-(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 AVIWVKYQGQKYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O/c1-19-8-4-5-9-24(19)34(35)18-29-17-23-25(22-11-10-21(28)16-20(22)2)31-27(32-26(23)34)30-12-15-33-13-6-3-7-14-33/h4-5,8-11,16,29H,3,6-7,12-15,17-18H2,1-2H3,(H,30,31,32).
What are the key properties of 4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-8-oxido-N-(2-piperidin-1-ylethyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine?
4-(4-fluoro-2-methylphenyl)-8-(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 476.60 g/mol, XLogP of 4.99, 6 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-(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 87843530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).