5-butyl-4-(2,3-difluoro-4-phenylmethoxyphenyl)-6-phenylpyrimidin-2-amine

C27H25F2N3O — CID 142476696

IUPAC5-butyl-4-(2,3-difluoro-4-phenylmethoxyphenyl)-6-phenylpyrimidin-2-amine
SMILESCCCCc1c(-c2ccccc2)nc(N)nc1-c1ccc(OCc2ccccc2)c(F)c1F
InChIInChI=1S/C27H25F2N3O/c1-2-3-14-21-25(19-12-8-5-9-13-19)31-27(30)32-26(21)20-15-16-22(24(29)23(20)28)33-17-18-10-6-4-7-11-18/h4-13,15-16H,2-3,14,17H2,1H3,(H2,30,31,32)
InChIKeyDJHKSTXSNQFUFJ-UHFFFAOYSA-N
MW445.51 g/mol
LogP6.59
Rot. Bonds8

About 5-butyl-4-(2,3-difluoro-4-phenylmethoxyphenyl)-6-phenylpyrimidin-2-amine

5-butyl-4-(2,3-difluoro-4-phenylmethoxyphenyl)-6-phenylpyrimidin-2-amine (PubChem CID 142476696) has the molecular formula C27H25F2N3O and a molecular weight of 445.51 g/mol. Its IUPAC name is 5-butyl-4-(2,3-difluoro-4-phenylmethoxyphenyl)-6-phenylpyrimidin-2-amine.

Molecular Properties

Compound Name5-butyl-4-(2,3-difluoro-4-phenylmethoxyphenyl)-6-phenylpyrimidin-2-amine
PubChem CID142476696
Molecular FormulaC27H25F2N3O
Molecular Weight445.51 g/mol
Exact Mass445.20
IUPAC Name5-butyl-4-(2,3-difluoro-4-phenylmethoxyphenyl)-6-phenylpyrimidin-2-amine
SMILESCCCCc1c(-c2ccccc2)nc(N)nc1-c1ccc(OCc2ccccc2)c(F)c1F
InChIInChI=1S/C27H25F2N3O/c1-2-3-14-21-25(19-12-8-5-9-13-19)31-27(30)32-26(21)20-15-16-22(24(29)23(20)28)33-17-18-10-6-4-7-11-18/h4-13,15-16H,2-3,14,17H2,1H3,(H2,30,31,32)
InChIKeyDJHKSTXSNQFUFJ-UHFFFAOYSA-N
XLogP6.59
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.51
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-butyl-4-phenyl-6-(4-propan-2-yloxyphenyl)pyrimidin-2-amine
CID 142476699
2,3-difluoro-1-methyl-4-phenylmethoxybenzene
CID 57470603
1-(4-bromophenyl)-2,3-difluoro-4-phenylmethoxybenzene
CID 54164319
1-(6-bromo-2-fluoro-3-phenylmethoxyphenyl)pentan-1-ol
CID 171367389
ethanamine;2-phenylmethoxybicyclo[3.1.0]hexa-1,3,5-triene
CID 174428998
2,3-difluoro-1-[4-[(2-fluoro-4-methylphenoxy)methyl]phenyl]-4-octoxybenzene
CID 58140915
1,3-difluoro-2-methylsulfanyl-4-phenylmethoxybenzene
CID 164892505
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-methylbenzene
CID 118188447
5-benzyl-4-(4-fluorophenyl)-6-phenylpyrimidin-2-amine
CID 139449767
6-(2-phenylmethoxyphenyl)-4-propylpyrido[3,2-d]pyrimidin-2-amine
CID 68914860
1,2-difluoro-8-phenylmethoxy-3-(4-propylphenyl)naphthalene
CID 59227729
2-(2,6-difluoro-3-phenylmethoxyphenyl)pyridine
CID 174635964

Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-(2,3-difluoro-4-phenylmethoxyphenyl)-6-phenylpyrimidin-2-amine?
The IUPAC name of 5-butyl-4-(2,3-difluoro-4-phenylmethoxyphenyl)-6-phenylpyrimidin-2-amine (CID 142476696) is 5-butyl-4-(2,3-difluoro-4-phenylmethoxyphenyl)-6-phenylpyrimidin-2-amine.
What is the SMILES notation for 5-butyl-4-(2,3-difluoro-4-phenylmethoxyphenyl)-6-phenylpyrimidin-2-amine?
The canonical SMILES for 5-butyl-4-(2,3-difluoro-4-phenylmethoxyphenyl)-6-phenylpyrimidin-2-amine is CCCCc1c(-c2ccccc2)nc(N)nc1-c1ccc(OCc2ccccc2)c(F)c1F.
What is the InChIKey of 5-butyl-4-(2,3-difluoro-4-phenylmethoxyphenyl)-6-phenylpyrimidin-2-amine?
The InChIKey is DJHKSTXSNQFUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O/c1-2-3-14-21-25(19-12-8-5-9-13-19)31-27(30)32-26(21)20-15-16-22(24(29)23(20)28)33-17-18-10-6-4-7-11-18/h4-13,15-16H,2-3,14,17H2,1H3,(H2,30,31,32).
What are the key properties of 5-butyl-4-(2,3-difluoro-4-phenylmethoxyphenyl)-6-phenylpyrimidin-2-amine?
5-butyl-4-(2,3-difluoro-4-phenylmethoxyphenyl)-6-phenylpyrimidin-2-amine has a molecular weight of 445.51 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-(2,3-difluoro-4-phenylmethoxyphenyl)-6-phenylpyrimidin-2-amine is sourced from PubChem (CID 142476696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).