4-N-tert-butyl-2-N-(2,4-difluorophenyl)-6-phenylpyrimidine-2,4-diamine

C20H20F2N4 — CID 112937826

IUPAC4-N-tert-butyl-2-N-(2,4-difluorophenyl)-6-phenylpyrimidine-2,4-diamine
SMILESCC(C)(C)Nc1cc(-c2ccccc2)nc(Nc2ccc(F)cc2F)n1
InChIInChI=1S/C20H20F2N4/c1-20(2,3)26-18-12-17(13-7-5-4-6-8-13)24-19(25-18)23-16-10-9-14(21)11-15(16)22/h4-12H,1-3H3,(H2,23,24,25,26)
InChIKeyHYYFVFBWAJDCHQ-UHFFFAOYSA-N
MW354.40 g/mol
LogP5.38
Rot. Bonds4

About 4-N-tert-butyl-2-N-(2,4-difluorophenyl)-6-phenylpyrimidine-2,4-diamine

4-N-tert-butyl-2-N-(2,4-difluorophenyl)-6-phenylpyrimidine-2,4-diamine (PubChem CID 112937826) has the molecular formula C20H20F2N4 and a molecular weight of 354.40 g/mol. Its IUPAC name is 4-N-tert-butyl-2-N-(2,4-difluorophenyl)-6-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-tert-butyl-2-N-(2,4-difluorophenyl)-6-phenylpyrimidine-2,4-diamine
PubChem CID112937826
Molecular FormulaC20H20F2N4
Molecular Weight354.40 g/mol
Exact Mass354.17
IUPAC Name4-N-tert-butyl-2-N-(2,4-difluorophenyl)-6-phenylpyrimidine-2,4-diamine
SMILESCC(C)(C)Nc1cc(-c2ccccc2)nc(Nc2ccc(F)cc2F)n1
InChIInChI=1S/C20H20F2N4/c1-20(2,3)26-18-12-17(13-7-5-4-6-8-13)24-19(25-18)23-16-10-9-14(21)11-15(16)22/h4-12H,1-3H3,(H2,23,24,25,26)
InChIKeyHYYFVFBWAJDCHQ-UHFFFAOYSA-N
XLogP5.38
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.40
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-tert-butyl-2-N-(2,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112899771
2-N-(2,4-difluorophenyl)-4-N,4-N-diethyl-6-phenylpyrimidine-2,4-diamine
CID 112937696
4-N-tert-butyl-2-N-(2,5-dimethoxyphenyl)-6-phenylpyrimidine-2,4-diamine
CID 112937807
4-N-tert-butyl-2-N-(4-methoxyphenyl)-6-phenylpyrimidine-2,4-diamine
CID 112937801
4-N-tert-butyl-2-N-(2-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112924663
N-(2,4-difluorophenyl)-2-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-4-amine
CID 112936417
2-N-tert-butyl-4-N-(4-methylphenyl)-6-phenylpyrimidine-2,4-diamine
CID 112937847
1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclopentane-1-carboxylic acid
CID 46185251
2-N-(2-fluorophenyl)-4-N-(furan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112936763
4-N-butyl-2-N-tert-butyl-6-phenylpyrimidine-2,4-diamine
CID 112933581
2-N-(2,4-difluorophenyl)-6-methyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112931279
4-N-(2,4-difluorophenyl)-6-methyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112931073

Frequently Asked Questions

What is the IUPAC name of 4-N-tert-butyl-2-N-(2,4-difluorophenyl)-6-phenylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-tert-butyl-2-N-(2,4-difluorophenyl)-6-phenylpyrimidine-2,4-diamine (CID 112937826) is 4-N-tert-butyl-2-N-(2,4-difluorophenyl)-6-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-tert-butyl-2-N-(2,4-difluorophenyl)-6-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-tert-butyl-2-N-(2,4-difluorophenyl)-6-phenylpyrimidine-2,4-diamine is CC(C)(C)Nc1cc(-c2ccccc2)nc(Nc2ccc(F)cc2F)n1.
What is the InChIKey of 4-N-tert-butyl-2-N-(2,4-difluorophenyl)-6-phenylpyrimidine-2,4-diamine?
The InChIKey is HYYFVFBWAJDCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4/c1-20(2,3)26-18-12-17(13-7-5-4-6-8-13)24-19(25-18)23-16-10-9-14(21)11-15(16)22/h4-12H,1-3H3,(H2,23,24,25,26).
What are the key properties of 4-N-tert-butyl-2-N-(2,4-difluorophenyl)-6-phenylpyrimidine-2,4-diamine?
4-N-tert-butyl-2-N-(2,4-difluorophenyl)-6-phenylpyrimidine-2,4-diamine has a molecular weight of 354.40 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-tert-butyl-2-N-(2,4-difluorophenyl)-6-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 112937826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).