4-tert-butyl-N-(3-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]pyrimidin-2-amine

C22H24ClFN4 — CID 11575697

IUPAC4-tert-butyl-N-(3-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]pyrimidin-2-amine
SMILESCC(C)(C)c1nc(Nc2cccc(Cl)c2)ncc1CNCc1ccc(F)cc1
InChIInChI=1S/C22H24ClFN4/c1-22(2,3)20-16(13-25-12-15-7-9-18(24)10-8-15)14-26-21(28-20)27-19-6-4-5-17(23)11-19/h4-11,14,25H,12-13H2,1-3H3,(H,26,27,28)
InChIKeyHJIKDNUAGKURHW-UHFFFAOYSA-N
MW398.91 g/mol
LogP5.60
Rot. Bonds6

About 4-tert-butyl-N-(3-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]pyrimidin-2-amine

4-tert-butyl-N-(3-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]pyrimidin-2-amine (PubChem CID 11575697) has the molecular formula C22H24ClFN4 and a molecular weight of 398.91 g/mol. Its IUPAC name is 4-tert-butyl-N-(3-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-tert-butyl-N-(3-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]pyrimidin-2-amine
PubChem CID11575697
Molecular FormulaC22H24ClFN4
Molecular Weight398.91 g/mol
Exact Mass398.17
IUPAC Name4-tert-butyl-N-(3-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]pyrimidin-2-amine
SMILESCC(C)(C)c1nc(Nc2cccc(Cl)c2)ncc1CNCc1ccc(F)cc1
InChIInChI=1S/C22H24ClFN4/c1-22(2,3)20-16(13-25-12-15-7-9-18(24)10-8-15)14-26-21(28-20)27-19-6-4-5-17(23)11-19/h4-11,14,25H,12-13H2,1-3H3,(H,26,27,28)
InChIKeyHJIKDNUAGKURHW-UHFFFAOYSA-N
XLogP5.60
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.91
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(3-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]pyrimidin-2-amine?
The IUPAC name of 4-tert-butyl-N-(3-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]pyrimidin-2-amine (CID 11575697) is 4-tert-butyl-N-(3-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]pyrimidin-2-amine.
What is the SMILES notation for 4-tert-butyl-N-(3-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]pyrimidin-2-amine?
The canonical SMILES for 4-tert-butyl-N-(3-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]pyrimidin-2-amine is CC(C)(C)c1nc(Nc2cccc(Cl)c2)ncc1CNCc1ccc(F)cc1.
What is the InChIKey of 4-tert-butyl-N-(3-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]pyrimidin-2-amine?
The InChIKey is HJIKDNUAGKURHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4/c1-22(2,3)20-16(13-25-12-15-7-9-18(24)10-8-15)14-26-21(28-20)27-19-6-4-5-17(23)11-19/h4-11,14,25H,12-13H2,1-3H3,(H,26,27,28).
What are the key properties of 4-tert-butyl-N-(3-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]pyrimidin-2-amine?
4-tert-butyl-N-(3-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]pyrimidin-2-amine has a molecular weight of 398.91 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(3-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]pyrimidin-2-amine is sourced from PubChem (CID 11575697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).