5-(9,9-dihexyl-7-pyrimidin-5-ylfluoren-2-yl)pyrimidine

C33H38N4 — CID 11071013

IUPAC5-(9,9-dihexyl-7-pyrimidin-5-ylfluoren-2-yl)pyrimidine
SMILESCCCCCCC1(CCCCCC)c2cc(-c3cncnc3)ccc2-c2ccc(-c3cncnc3)cc21
InChIInChI=1S/C33H38N4/c1-3-5-7-9-15-33(16-10-8-6-4-2)31-17-25(27-19-34-23-35-20-27)11-13-29(31)30-14-12-26(18-32(30)33)28-21-36-24-37-22-28/h11-14,17-24H,3-10,15-16H2,1-2H3
InChIKeyJVRMBNUCONRXOA-UHFFFAOYSA-N
MW490.70 g/mol
LogP8.81
Rot. Bonds12

About 5-(9,9-dihexyl-7-pyrimidin-5-ylfluoren-2-yl)pyrimidine

5-(9,9-dihexyl-7-pyrimidin-5-ylfluoren-2-yl)pyrimidine (PubChem CID 11071013) has the molecular formula C33H38N4 and a molecular weight of 490.70 g/mol. Its IUPAC name is 5-(9,9-dihexyl-7-pyrimidin-5-ylfluoren-2-yl)pyrimidine.

Molecular Properties

Compound Name5-(9,9-dihexyl-7-pyrimidin-5-ylfluoren-2-yl)pyrimidine
PubChem CID11071013
Molecular FormulaC33H38N4
Molecular Weight490.70 g/mol
Exact Mass490.31
IUPAC Name5-(9,9-dihexyl-7-pyrimidin-5-ylfluoren-2-yl)pyrimidine
SMILESCCCCCCC1(CCCCCC)c2cc(-c3cncnc3)ccc2-c2ccc(-c3cncnc3)cc21
InChIInChI=1S/C33H38N4/c1-3-5-7-9-15-33(16-10-8-6-4-2)31-17-25(27-19-34-23-35-20-27)11-13-29(31)30-14-12-26(18-32(30)33)28-21-36-24-37-22-28/h11-14,17-24H,3-10,15-16H2,1-2H3
InChIKeyJVRMBNUCONRXOA-UHFFFAOYSA-N
XLogP8.81
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.70
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(9H-Fluoren-1-ylmethyl)-piperazin-1-yl]-pyrimidine
CID 10450082
3-Pyridin-4-yl-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
CID 24875236
4'-Fluoro-2,2-dimethyl-6-(pyrimidin-5-yl)-2,3-dihydrospiro[indene-1,2'-pyrrol]-5'-amine
CID 71550203
2-[4-(9H-Fluoren-4-ylmethyl)-piperazin-1-yl]-pyrimidine
CID 44304314
N-[[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;hydrochloride
CID 44525318
5-(Phenanthren-2-ylmethyl)pyrimidine-2,4-diamine
CID 44531804
2-[4-(9H-Fluoren-2-ylmethyl)-piperazin-1-yl]-pyrimidine
CID 15384397
2-[4-(9H-Fluoren-9-ylmethyl)-piperazin-1-yl]-pyrimidine
CID 44304345
N,5-dimethyl-2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]pyrimidin-4-amine
CID 60167871
5,5'-(3'-Fluorobiphenyl-2,4'-diyl)dipyrimidin-2-amine
CID 90314637
5-[4''-(2-Aminopyrimidin-5-yl)-3''-fluorobiphenyl-2-yl]-N-methylpyrimidin-2-amine
CID 90329754
N'-pyrimidin-2-yl-N-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)propane-1,3-diamine
CID 44296016

Frequently Asked Questions

What is the IUPAC name of 5-(9,9-dihexyl-7-pyrimidin-5-ylfluoren-2-yl)pyrimidine?
The IUPAC name of 5-(9,9-dihexyl-7-pyrimidin-5-ylfluoren-2-yl)pyrimidine (CID 11071013) is 5-(9,9-dihexyl-7-pyrimidin-5-ylfluoren-2-yl)pyrimidine.
What is the SMILES notation for 5-(9,9-dihexyl-7-pyrimidin-5-ylfluoren-2-yl)pyrimidine?
The canonical SMILES for 5-(9,9-dihexyl-7-pyrimidin-5-ylfluoren-2-yl)pyrimidine is CCCCCCC1(CCCCCC)c2cc(-c3cncnc3)ccc2-c2ccc(-c3cncnc3)cc21.
What is the InChIKey of 5-(9,9-dihexyl-7-pyrimidin-5-ylfluoren-2-yl)pyrimidine?
The InChIKey is JVRMBNUCONRXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4/c1-3-5-7-9-15-33(16-10-8-6-4-2)31-17-25(27-19-34-23-35-20-27)11-13-29(31)30-14-12-26(18-32(30)33)28-21-36-24-37-22-28/h11-14,17-24H,3-10,15-16H2,1-2H3.
What are the key properties of 5-(9,9-dihexyl-7-pyrimidin-5-ylfluoren-2-yl)pyrimidine?
5-(9,9-dihexyl-7-pyrimidin-5-ylfluoren-2-yl)pyrimidine has a molecular weight of 490.70 g/mol, XLogP of 8.81, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9,9-dihexyl-7-pyrimidin-5-ylfluoren-2-yl)pyrimidine is sourced from PubChem (CID 11071013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).