2-[4-(cyclopropylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)

C19H26F6N4O5 — CID 155832369

IUPAC2-[4-(cyclopropylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)Nc1ccnc(C2COCCN2CC2CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O.2C2HF3O2/c1-11(2)17-14-5-6-16-15(18-14)13-10-20-8-7-19(13)9-12-3-4-12;2*3-2(4,5)1(6)7/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,16,17,18);2*(H,6,7)
InChIKeyXTNABGZAGUHLCY-UHFFFAOYSA-N
MW504.43 g/mol
LogP3.35
Rot. Bonds5

About 2-[4-(cyclopropylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)

2-[4-(cyclopropylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155832369) has the molecular formula C19H26F6N4O5 and a molecular weight of 504.43 g/mol. Its IUPAC name is 2-[4-(cyclopropylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[4-(cyclopropylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155832369
Molecular FormulaC19H26F6N4O5
Molecular Weight504.43 g/mol
Exact Mass504.18
IUPAC Name2-[4-(cyclopropylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)Nc1ccnc(C2COCCN2CC2CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O.2C2HF3O2/c1-11(2)17-14-5-6-16-15(18-14)13-10-20-8-7-19(13)9-12-3-4-12;2*3-2(4,5)1(6)7/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,16,17,18);2*(H,6,7)
InChIKeyXTNABGZAGUHLCY-UHFFFAOYSA-N
XLogP3.35
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.43
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[4-(cyclopropylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 155832369) is 2-[4-(cyclopropylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[4-(cyclopropylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[4-(cyclopropylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is CC(C)Nc1ccnc(C2COCCN2CC2CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-(cyclopropylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XTNABGZAGUHLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O.2C2HF3O2/c1-11(2)17-14-5-6-16-15(18-14)13-10-20-8-7-19(13)9-12-3-4-12;2*3-2(4,5)1(6)7/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,16,17,18);2*(H,6,7).
What are the key properties of 2-[4-(cyclopropylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
2-[4-(cyclopropylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 504.43 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155832369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).