N-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-N-[2-(oxan-4-yl)ethyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C21H30F3N5O3 — CID 167788020

IUPACN-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-N-[2-(oxan-4-yl)ethyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1ncc(CN(CCC2CCOCC2)c2ncccn2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N5O.C2HF3O2/c1-19(2,3)17-22-13-16(23-17)14-24(18-20-8-4-9-21-18)10-5-15-6-11-25-12-7-15;3-2(4,5)1(6)7/h4,8-9,13,15H,5-7,10-12,14H2,1-3H3,(H,22,23);(H,6,7)
InChIKeyHUJIXOWEWBTRCY-UHFFFAOYSA-N
MW457.50 g/mol
LogP3.95
Rot. Bonds6

About N-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-N-[2-(oxan-4-yl)ethyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

N-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-N-[2-(oxan-4-yl)ethyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 167788020) has the molecular formula C21H30F3N5O3 and a molecular weight of 457.50 g/mol. Its IUPAC name is N-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-N-[2-(oxan-4-yl)ethyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-N-[2-(oxan-4-yl)ethyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID167788020
Molecular FormulaC21H30F3N5O3
Molecular Weight457.50 g/mol
Exact Mass457.23
IUPAC NameN-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-N-[2-(oxan-4-yl)ethyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1ncc(CN(CCC2CCOCC2)c2ncccn2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N5O.C2HF3O2/c1-19(2,3)17-22-13-16(23-17)14-24(18-20-8-4-9-21-18)10-5-15-6-11-25-12-7-15;3-2(4,5)1(6)7/h4,8-9,13,15H,5-7,10-12,14H2,1-3H3,(H,22,23);(H,6,7)
InChIKeyHUJIXOWEWBTRCY-UHFFFAOYSA-N
XLogP3.95
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-N-[2-(oxan-4-yl)ethyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-N-[2-(oxan-4-yl)ethyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 167788020) is N-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-N-[2-(oxan-4-yl)ethyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-N-[2-(oxan-4-yl)ethyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-N-[2-(oxan-4-yl)ethyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is CC(C)(C)c1ncc(CN(CCC2CCOCC2)c2ncccn2)[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-N-[2-(oxan-4-yl)ethyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is HUJIXOWEWBTRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O.C2HF3O2/c1-19(2,3)17-22-13-16(23-17)14-24(18-20-8-4-9-21-18)10-5-15-6-11-25-12-7-15;3-2(4,5)1(6)7/h4,8-9,13,15H,5-7,10-12,14H2,1-3H3,(H,22,23);(H,6,7).
What are the key properties of N-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-N-[2-(oxan-4-yl)ethyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
N-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-N-[2-(oxan-4-yl)ethyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 457.50 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-N-[2-(oxan-4-yl)ethyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167788020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).