2-N-(2,2-dimethylpropyl)-4-N-pyrrolidin-3-ylpyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)

C17H25F6N5O4 — CID 155552340

IUPAC2-N-(2,2-dimethylpropyl)-4-N-pyrrolidin-3-ylpyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)CNc1nccc(NC2CCNC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H23N5.2C2HF3O2/c1-13(2,3)9-16-12-15-7-5-11(18-12)17-10-4-6-14-8-10;2*3-2(4,5)1(6)7/h5,7,10,14H,4,6,8-9H2,1-3H3,(H2,15,16,17,18);2*(H,6,7)
InChIKeyKASQQYNDKXALSY-UHFFFAOYSA-N
MW477.41 g/mol
LogP2.97
Rot. Bonds4

About 2-N-(2,2-dimethylpropyl)-4-N-pyrrolidin-3-ylpyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)

2-N-(2,2-dimethylpropyl)-4-N-pyrrolidin-3-ylpyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155552340) has the molecular formula C17H25F6N5O4 and a molecular weight of 477.41 g/mol. Its IUPAC name is 2-N-(2,2-dimethylpropyl)-4-N-pyrrolidin-3-ylpyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-N-(2,2-dimethylpropyl)-4-N-pyrrolidin-3-ylpyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155552340
Molecular FormulaC17H25F6N5O4
Molecular Weight477.41 g/mol
Exact Mass477.18
IUPAC Name2-N-(2,2-dimethylpropyl)-4-N-pyrrolidin-3-ylpyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)CNc1nccc(NC2CCNC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H23N5.2C2HF3O2/c1-13(2,3)9-16-12-15-7-5-11(18-12)17-10-4-6-14-8-10;2*3-2(4,5)1(6)7/h5,7,10,14H,4,6,8-9H2,1-3H3,(H2,15,16,17,18);2*(H,6,7)
InChIKeyKASQQYNDKXALSY-UHFFFAOYSA-N
XLogP2.97
TPSA136.47 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 52.97
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-pyrrolidin-3-ylpyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-N-(2,2-dimethylpropyl)-4-N-pyrrolidin-3-ylpyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) (CID 155552340) is 2-N-(2,2-dimethylpropyl)-4-N-pyrrolidin-3-ylpyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-N-(2,2-dimethylpropyl)-4-N-pyrrolidin-3-ylpyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-N-(2,2-dimethylpropyl)-4-N-pyrrolidin-3-ylpyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) is CC(C)(C)CNc1nccc(NC2CCNC2)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-pyrrolidin-3-ylpyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KASQQYNDKXALSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5.2C2HF3O2/c1-13(2,3)9-16-12-15-7-5-11(18-12)17-10-4-6-14-8-10;2*3-2(4,5)1(6)7/h5,7,10,14H,4,6,8-9H2,1-3H3,(H2,15,16,17,18);2*(H,6,7).
What are the key properties of 2-N-(2,2-dimethylpropyl)-4-N-pyrrolidin-3-ylpyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)?
2-N-(2,2-dimethylpropyl)-4-N-pyrrolidin-3-ylpyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 477.41 g/mol, XLogP of 2.97, 4 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-pyrrolidin-3-ylpyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155552340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).