4-[4-(2-aminopropan-2-yl)phenyl]-2-(3,5-difluoroanilino)pyrimidine-5-carbonitrile

C20H17F2N5 — CID 18516859

IUPAC4-[4-(2-aminopropan-2-yl)phenyl]-2-(3,5-difluoroanilino)pyrimidine-5-carbonitrile
SMILESCC(C)(N)c1ccc(-c2nc(Nc3cc(F)cc(F)c3)ncc2C#N)cc1
InChIInChI=1S/C20H17F2N5/c1-20(2,24)14-5-3-12(4-6-14)18-13(10-23)11-25-19(27-18)26-17-8-15(21)7-16(22)9-17/h3-9,11H,24H2,1-2H3,(H,25,26,27)
InChIKeyLQBQDVBHZVZRQN-UHFFFAOYSA-N
MW365.39 g/mol
LogP4.23
Rot. Bonds4

About 4-[4-(2-aminopropan-2-yl)phenyl]-2-(3,5-difluoroanilino)pyrimidine-5-carbonitrile

4-[4-(2-aminopropan-2-yl)phenyl]-2-(3,5-difluoroanilino)pyrimidine-5-carbonitrile (PubChem CID 18516859) has the molecular formula C20H17F2N5 and a molecular weight of 365.39 g/mol. Its IUPAC name is 4-[4-(2-aminopropan-2-yl)phenyl]-2-(3,5-difluoroanilino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-(2-aminopropan-2-yl)phenyl]-2-(3,5-difluoroanilino)pyrimidine-5-carbonitrile
PubChem CID18516859
Molecular FormulaC20H17F2N5
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name4-[4-(2-aminopropan-2-yl)phenyl]-2-(3,5-difluoroanilino)pyrimidine-5-carbonitrile
SMILESCC(C)(N)c1ccc(-c2nc(Nc3cc(F)cc(F)c3)ncc2C#N)cc1
InChIInChI=1S/C20H17F2N5/c1-20(2,24)14-5-3-12(4-6-14)18-13(10-23)11-25-19(27-18)26-17-8-15(21)7-16(22)9-17/h3-9,11H,24H2,1-2H3,(H,25,26,27)
InChIKeyLQBQDVBHZVZRQN-UHFFFAOYSA-N
XLogP4.23
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminopropan-2-yl)phenyl]-2-(3,5-difluoroanilino)pyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-(2-aminopropan-2-yl)phenyl]-2-(3,5-difluoroanilino)pyrimidine-5-carbonitrile (CID 18516859) is 4-[4-(2-aminopropan-2-yl)phenyl]-2-(3,5-difluoroanilino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-(2-aminopropan-2-yl)phenyl]-2-(3,5-difluoroanilino)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-(2-aminopropan-2-yl)phenyl]-2-(3,5-difluoroanilino)pyrimidine-5-carbonitrile is CC(C)(N)c1ccc(-c2nc(Nc3cc(F)cc(F)c3)ncc2C#N)cc1.
What is the InChIKey of 4-[4-(2-aminopropan-2-yl)phenyl]-2-(3,5-difluoroanilino)pyrimidine-5-carbonitrile?
The InChIKey is LQBQDVBHZVZRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5/c1-20(2,24)14-5-3-12(4-6-14)18-13(10-23)11-25-19(27-18)26-17-8-15(21)7-16(22)9-17/h3-9,11H,24H2,1-2H3,(H,25,26,27).
What are the key properties of 4-[4-(2-aminopropan-2-yl)phenyl]-2-(3,5-difluoroanilino)pyrimidine-5-carbonitrile?
4-[4-(2-aminopropan-2-yl)phenyl]-2-(3,5-difluoroanilino)pyrimidine-5-carbonitrile has a molecular weight of 365.39 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminopropan-2-yl)phenyl]-2-(3,5-difluoroanilino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 18516859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).