2-[4-(1,3-benzodioxol-5-ylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)

C23H26F6N4O7 — CID 155832405

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)Nc1ccnc(C2COCCN2Cc2ccc3c(c2)OCO3)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O3.2C2HF3O2/c1-13(2)21-18-5-6-20-19(22-18)15-11-24-8-7-23(15)10-14-3-4-16-17(9-14)26-12-25-16;2*3-2(4,5)1(6)7/h3-6,9,13,15H,7-8,10-12H2,1-2H3,(H,20,21,22);2*(H,6,7)
InChIKeyBUHCISAGSJDHDL-UHFFFAOYSA-N
MW584.47 g/mol
LogP3.87
Rot. Bonds5

About 2-[4-(1,3-benzodioxol-5-ylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)

2-[4-(1,3-benzodioxol-5-ylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155832405) has the molecular formula C23H26F6N4O7 and a molecular weight of 584.47 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155832405
Molecular FormulaC23H26F6N4O7
Molecular Weight584.47 g/mol
Exact Mass584.17
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)Nc1ccnc(C2COCCN2Cc2ccc3c(c2)OCO3)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O3.2C2HF3O2/c1-13(2)21-18-5-6-20-19(22-18)15-11-24-8-7-23(15)10-14-3-4-16-17(9-14)26-12-25-16;2*3-2(4,5)1(6)7/h3-6,9,13,15H,7-8,10-12H2,1-2H3,(H,20,21,22);2*(H,6,7)
InChIKeyBUHCISAGSJDHDL-UHFFFAOYSA-N
XLogP3.87
TPSA143.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.47
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

Piribedil
CID 4850
Piribedil Hydrochloride
CID 3038520
methyl (3S)-3-{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}-4-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 16116169
2-(1,3-benzodioxol-5-yl)-N-(3-pyridinylmethyl)-4-pyrimidinamine
CID 3234998
3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester
CID 10390369
Ethyl 2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]acetate
CID 16115114
4-(acetyl)-N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-piperazineacetamide
CID 16115898
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-methyl-2-piperazineacetamide
CID 16115900
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-[(methylamino)carbonyl]-2-piperazineacetamide
CID 16114992
N-[(1,3-benzodioxol-5-yl)methyl]-4-[2-(1H-imidazol-1-yl)-4-pyrimidinyl]-3-morpholineacetamide
CID 16115896
Propan-2-yl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 16116047
N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2-methoxy-6-pyridin-3-ylpyrimidin-4-amine
CID 53324509

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 155832405) is 2-[4-(1,3-benzodioxol-5-ylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is CC(C)Nc1ccnc(C2COCCN2Cc2ccc3c(c2)OCO3)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BUHCISAGSJDHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3.2C2HF3O2/c1-13(2)21-18-5-6-20-19(22-18)15-11-24-8-7-23(15)10-14-3-4-16-17(9-14)26-12-25-16;2*3-2(4,5)1(6)7/h3-6,9,13,15H,7-8,10-12H2,1-2H3,(H,20,21,22);2*(H,6,7).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
2-[4-(1,3-benzodioxol-5-ylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 584.47 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155832405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).