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

C18H27F6N5O4 — CID 155538988

IUPAC2-N-(2,2-dimethylpropyl)-4-N-piperidin-4-ylpyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)CNc1nccc(NC2CCNCC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H25N5.2C2HF3O2/c1-14(2,3)10-17-13-16-9-6-12(19-13)18-11-4-7-15-8-5-11;2*3-2(4,5)1(6)7/h6,9,11,15H,4-5,7-8,10H2,1-3H3,(H2,16,17,18,19);2*(H,6,7)
InChIKeyYCZAUAWPFJPAIT-UHFFFAOYSA-N
MW491.43 g/mol
LogP3.37
Rot. Bonds4

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

2-N-(2,2-dimethylpropyl)-4-N-piperidin-4-ylpyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155538988) has the molecular formula C18H27F6N5O4 and a molecular weight of 491.43 g/mol. Its IUPAC name is 2-N-(2,2-dimethylpropyl)-4-N-piperidin-4-ylpyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-N-(2,2-dimethylpropyl)-4-N-piperidin-4-ylpyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155538988
Molecular FormulaC18H27F6N5O4
Molecular Weight491.43 g/mol
Exact Mass491.20
IUPAC Name2-N-(2,2-dimethylpropyl)-4-N-piperidin-4-ylpyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)CNc1nccc(NC2CCNCC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H25N5.2C2HF3O2/c1-14(2,3)10-17-13-16-9-6-12(19-13)18-11-4-7-15-8-5-11;2*3-2(4,5)1(6)7/h6,9,11,15H,4-5,7-8,10H2,1-3H3,(H2,16,17,18,19);2*(H,6,7)
InChIKeyYCZAUAWPFJPAIT-UHFFFAOYSA-N
XLogP3.37
TPSA136.47 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.43
LogP ≤ 53.37
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-piperidin-4-ylpyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-N-(2,2-dimethylpropyl)-4-N-piperidin-4-ylpyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) (CID 155538988) is 2-N-(2,2-dimethylpropyl)-4-N-piperidin-4-ylpyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-N-(2,2-dimethylpropyl)-4-N-piperidin-4-ylpyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-N-(2,2-dimethylpropyl)-4-N-piperidin-4-ylpyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) is CC(C)(C)CNc1nccc(NC2CCNCC2)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-piperidin-4-ylpyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YCZAUAWPFJPAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5.2C2HF3O2/c1-14(2,3)10-17-13-16-9-6-12(19-13)18-11-4-7-15-8-5-11;2*3-2(4,5)1(6)7/h6,9,11,15H,4-5,7-8,10H2,1-3H3,(H2,16,17,18,19);2*(H,6,7).
What are the key properties of 2-N-(2,2-dimethylpropyl)-4-N-piperidin-4-ylpyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)?
2-N-(2,2-dimethylpropyl)-4-N-piperidin-4-ylpyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 491.43 g/mol, XLogP of 3.37, 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-piperidin-4-ylpyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155538988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).