2-N-(2,2-dimethylpropyl)-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)

C18H24F6N6O4 — CID 155536508

IUPAC2-N-(2,2-dimethylpropyl)-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)CNc1nccc(NCCc2cnc[nH]2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N6.2C2HF3O2/c1-14(2,3)9-18-13-17-7-5-12(20-13)16-6-4-11-8-15-10-19-11;2*3-2(4,5)1(6)7/h5,7-8,10H,4,6,9H2,1-3H3,(H,15,19)(H2,16,17,18,20);2*(H,6,7)
InChIKeyFLOIUEMDSWQMDX-UHFFFAOYSA-N
MW502.42 g/mol
LogP3.58
Rot. Bonds6

About 2-N-(2,2-dimethylpropyl)-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)

2-N-(2,2-dimethylpropyl)-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155536508) has the molecular formula C18H24F6N6O4 and a molecular weight of 502.42 g/mol. Its IUPAC name is 2-N-(2,2-dimethylpropyl)-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-N-(2,2-dimethylpropyl)-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155536508
Molecular FormulaC18H24F6N6O4
Molecular Weight502.42 g/mol
Exact Mass502.18
IUPAC Name2-N-(2,2-dimethylpropyl)-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)CNc1nccc(NCCc2cnc[nH]2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N6.2C2HF3O2/c1-14(2,3)9-18-13-17-7-5-12(20-13)16-6-4-11-8-15-10-19-11;2*3-2(4,5)1(6)7/h5,7-8,10H,4,6,9H2,1-3H3,(H,15,19)(H2,16,17,18,20);2*(H,6,7)
InChIKeyFLOIUEMDSWQMDX-UHFFFAOYSA-N
XLogP3.58
TPSA153.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.42
LogP ≤ 53.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2,2-dimethylpropyl)-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-N-(2,2-dimethylpropyl)-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) (CID 155536508) is 2-N-(2,2-dimethylpropyl)-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-N-(2,2-dimethylpropyl)-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-N-(2,2-dimethylpropyl)-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) is CC(C)(C)CNc1nccc(NCCc2cnc[nH]2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-N-(2,2-dimethylpropyl)-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FLOIUEMDSWQMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6.2C2HF3O2/c1-14(2,3)9-18-13-17-7-5-12(20-13)16-6-4-11-8-15-10-19-11;2*3-2(4,5)1(6)7/h5,7-8,10H,4,6,9H2,1-3H3,(H,15,19)(H2,16,17,18,20);2*(H,6,7).
What are the key properties of 2-N-(2,2-dimethylpropyl)-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)?
2-N-(2,2-dimethylpropyl)-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 502.42 g/mol, XLogP of 3.58, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,2-dimethylpropyl)-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155536508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).