2-[2,3-difluoro-4-(2-methyl-2,3-dihydro-1H-inden-5-yl)phenyl]-5-methylpyrimidine

C21H18F2N2 — CID 22899582

IUPAC2-[2,3-difluoro-4-(2-methyl-2,3-dihydro-1H-inden-5-yl)phenyl]-5-methylpyrimidine
SMILESCc1cnc(-c2ccc(-c3ccc4c(c3)CC(C)C4)c(F)c2F)nc1
InChIInChI=1S/C21H18F2N2/c1-12-7-14-3-4-15(9-16(14)8-12)17-5-6-18(20(23)19(17)22)21-24-10-13(2)11-25-21/h3-6,9-12H,7-8H2,1-2H3
InChIKeyVACRUDCLKCXDHC-UHFFFAOYSA-N
MW336.39 g/mol
LogP5.13
Rot. Bonds2

About 2-[2,3-difluoro-4-(2-methyl-2,3-dihydro-1H-inden-5-yl)phenyl]-5-methylpyrimidine

2-[2,3-difluoro-4-(2-methyl-2,3-dihydro-1H-inden-5-yl)phenyl]-5-methylpyrimidine (PubChem CID 22899582) has the molecular formula C21H18F2N2 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-(2-methyl-2,3-dihydro-1H-inden-5-yl)phenyl]-5-methylpyrimidine.

Molecular Properties

Compound Name2-[2,3-difluoro-4-(2-methyl-2,3-dihydro-1H-inden-5-yl)phenyl]-5-methylpyrimidine
PubChem CID22899582
Molecular FormulaC21H18F2N2
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name2-[2,3-difluoro-4-(2-methyl-2,3-dihydro-1H-inden-5-yl)phenyl]-5-methylpyrimidine
SMILESCc1cnc(-c2ccc(-c3ccc4c(c3)CC(C)C4)c(F)c2F)nc1
InChIInChI=1S/C21H18F2N2/c1-12-7-14-3-4-15(9-16(14)8-12)17-5-6-18(20(23)19(17)22)21-24-10-13(2)11-25-21/h3-6,9-12H,7-8H2,1-2H3
InChIKeyVACRUDCLKCXDHC-UHFFFAOYSA-N
XLogP5.13
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.39
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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
4-[2-(4-Carbamimidoylphenyl)pyrimidin-5-yl]benzenecarboximidamide
CID 11849619
5-[4-(4-Carbamimidoylphenyl)phenyl]pyrimidine-2-carboximidamide
CID 24752326
2,5-Diphenylpyrimidine
CID 755305
2-[4-(9H-Fluoren-1-ylmethyl)-piperazin-1-yl]-pyrimidine
CID 10450082
(2R)-2-benzyl-5-methyl-2-(3-pyrimidin-5-ylphenyl)imidazol-4-amine
CID 49869174
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
2-phenyl-5H-indeno[1,2-d]pyrimidine
CID 10728986
N-benzyl-5-(2-methylphenyl)pyrimidin-4-amine
CID 3232698
5-(2-methylphenyl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine
CID 3233983

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-difluoro-4-(2-methyl-2,3-dihydro-1H-inden-5-yl)phenyl]-5-methylpyrimidine?
The IUPAC name of 2-[2,3-difluoro-4-(2-methyl-2,3-dihydro-1H-inden-5-yl)phenyl]-5-methylpyrimidine (CID 22899582) is 2-[2,3-difluoro-4-(2-methyl-2,3-dihydro-1H-inden-5-yl)phenyl]-5-methylpyrimidine.
What is the SMILES notation for 2-[2,3-difluoro-4-(2-methyl-2,3-dihydro-1H-inden-5-yl)phenyl]-5-methylpyrimidine?
The canonical SMILES for 2-[2,3-difluoro-4-(2-methyl-2,3-dihydro-1H-inden-5-yl)phenyl]-5-methylpyrimidine is Cc1cnc(-c2ccc(-c3ccc4c(c3)CC(C)C4)c(F)c2F)nc1.
What is the InChIKey of 2-[2,3-difluoro-4-(2-methyl-2,3-dihydro-1H-inden-5-yl)phenyl]-5-methylpyrimidine?
The InChIKey is VACRUDCLKCXDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2/c1-12-7-14-3-4-15(9-16(14)8-12)17-5-6-18(20(23)19(17)22)21-24-10-13(2)11-25-21/h3-6,9-12H,7-8H2,1-2H3.
What are the key properties of 2-[2,3-difluoro-4-(2-methyl-2,3-dihydro-1H-inden-5-yl)phenyl]-5-methylpyrimidine?
2-[2,3-difluoro-4-(2-methyl-2,3-dihydro-1H-inden-5-yl)phenyl]-5-methylpyrimidine has a molecular weight of 336.39 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-difluoro-4-(2-methyl-2,3-dihydro-1H-inden-5-yl)phenyl]-5-methylpyrimidine is sourced from PubChem (CID 22899582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).