2-(7-fluoro-2-octyl-2,3-dihydro-1H-inden-5-yl)-5-nonylpyrimidine

C30H45FN2 — CID 15456848

IUPAC2-(7-fluoro-2-octyl-2,3-dihydro-1H-inden-5-yl)-5-nonylpyrimidine
SMILESCCCCCCCCCc1cnc(-c2cc(F)c3c(c2)CC(CCCCCCCC)C3)nc1
InChIInChI=1S/C30H45FN2/c1-3-5-7-9-11-13-15-17-25-22-32-30(33-23-25)27-20-26-18-24(19-28(26)29(31)21-27)16-14-12-10-8-6-4-2/h20-24H,3-19H2,1-2H3
InChIKeyBZQRIBWMJPLZSI-UHFFFAOYSA-N
MW452.70 g/mol
LogP9.04
Rot. Bonds16

About 2-(7-fluoro-2-octyl-2,3-dihydro-1H-inden-5-yl)-5-nonylpyrimidine

2-(7-fluoro-2-octyl-2,3-dihydro-1H-inden-5-yl)-5-nonylpyrimidine (PubChem CID 15456848) has the molecular formula C30H45FN2 and a molecular weight of 452.70 g/mol. Its IUPAC name is 2-(7-fluoro-2-octyl-2,3-dihydro-1H-inden-5-yl)-5-nonylpyrimidine.

Molecular Properties

Compound Name2-(7-fluoro-2-octyl-2,3-dihydro-1H-inden-5-yl)-5-nonylpyrimidine
PubChem CID15456848
Molecular FormulaC30H45FN2
Molecular Weight452.70 g/mol
Exact Mass452.36
IUPAC Name2-(7-fluoro-2-octyl-2,3-dihydro-1H-inden-5-yl)-5-nonylpyrimidine
SMILESCCCCCCCCCc1cnc(-c2cc(F)c3c(c2)CC(CCCCCCCC)C3)nc1
InChIInChI=1S/C30H45FN2/c1-3-5-7-9-11-13-15-17-25-22-32-30(33-23-25)27-20-26-18-24(19-28(26)29(31)21-27)16-14-12-10-8-6-4-2/h20-24H,3-19H2,1-2H3
InChIKeyBZQRIBWMJPLZSI-UHFFFAOYSA-N
XLogP9.04
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.70
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-{[(1E)-5-fluoro-2,3-dihydro-1H-inden-1-ylidene]methyl}pyrimidine
CID 6539805
(5-Pyrimidylmethylene)indane 28b
CID 6539808
5-[(3,4,5-Triethylphenyl)methyl]pyrimidine-2,4-diamine
CID 13877973
2-(2-Isopropylphenyl)-5-methyl-N-(3-methylbenzyl)pyrimidin-4-amine
CID 60167827
4'-Fluoro-2,2-dimethyl-6-(pyrimidin-5-yl)-2,3-dihydrospiro[indene-1,2'-pyrrol]-5'-amine
CID 71550203
Benzonitrile, 4-(5-heptyl-2-pyrimidinyl)-
CID 108846
N-[(3-methylphenyl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 3235235
5-[(3,4-Diethylphenyl)methyl]pyrimidine-2,4-diamine
CID 13877981
5-[(4-Ethyl-3-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine
CID 13877989
N,N-dimethyl-2-(3-(pyrimidin-2-ylmethyl)-1H-inden-2-yl)ethanamine
CID 46884641
N~4~-[1-(3,4-dimethylphenyl)ethyl]-5-ethylpyrimidine-2,4-diamine
CID 72889445
2-[4-(9H-Fluoren-2-ylmethyl)-piperazin-1-yl]-pyrimidine
CID 15384397

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-2-octyl-2,3-dihydro-1H-inden-5-yl)-5-nonylpyrimidine?
The IUPAC name of 2-(7-fluoro-2-octyl-2,3-dihydro-1H-inden-5-yl)-5-nonylpyrimidine (CID 15456848) is 2-(7-fluoro-2-octyl-2,3-dihydro-1H-inden-5-yl)-5-nonylpyrimidine.
What is the SMILES notation for 2-(7-fluoro-2-octyl-2,3-dihydro-1H-inden-5-yl)-5-nonylpyrimidine?
The canonical SMILES for 2-(7-fluoro-2-octyl-2,3-dihydro-1H-inden-5-yl)-5-nonylpyrimidine is CCCCCCCCCc1cnc(-c2cc(F)c3c(c2)CC(CCCCCCCC)C3)nc1.
What is the InChIKey of 2-(7-fluoro-2-octyl-2,3-dihydro-1H-inden-5-yl)-5-nonylpyrimidine?
The InChIKey is BZQRIBWMJPLZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45FN2/c1-3-5-7-9-11-13-15-17-25-22-32-30(33-23-25)27-20-26-18-24(19-28(26)29(31)21-27)16-14-12-10-8-6-4-2/h20-24H,3-19H2,1-2H3.
What are the key properties of 2-(7-fluoro-2-octyl-2,3-dihydro-1H-inden-5-yl)-5-nonylpyrimidine?
2-(7-fluoro-2-octyl-2,3-dihydro-1H-inden-5-yl)-5-nonylpyrimidine has a molecular weight of 452.70 g/mol, XLogP of 9.04, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-2-octyl-2,3-dihydro-1H-inden-5-yl)-5-nonylpyrimidine is sourced from PubChem (CID 15456848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).