[3-[4-(cyclopropylmethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid

C19H21F3N6O4 — CID 155848092

IUPAC[3-[4-(cyclopropylmethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccncn1)N1CCOCC1c1nccc(NCC2CC2)n1
InChIInChI=1S/C17H20N6O2.C2HF3O2/c24-17(13-3-5-18-11-21-13)23-7-8-25-10-14(23)16-19-6-4-15(22-16)20-9-12-1-2-12;3-2(4,5)1(6)7/h3-6,11-12,14H,1-2,7-10H2,(H,19,20,22);(H,6,7)
InChIKeyAJOVDTSYRBDLNW-UHFFFAOYSA-N
MW454.41 g/mol
LogP1.94
Rot. Bonds5

About [3-[4-(cyclopropylmethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid

[3-[4-(cyclopropylmethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155848092) has the molecular formula C19H21F3N6O4 and a molecular weight of 454.41 g/mol. Its IUPAC name is [3-[4-(cyclopropylmethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-[4-(cyclopropylmethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155848092
Molecular FormulaC19H21F3N6O4
Molecular Weight454.41 g/mol
Exact Mass454.16
IUPAC Name[3-[4-(cyclopropylmethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccncn1)N1CCOCC1c1nccc(NCC2CC2)n1
InChIInChI=1S/C17H20N6O2.C2HF3O2/c24-17(13-3-5-18-11-21-13)23-7-8-25-10-14(23)16-19-6-4-15(22-16)20-9-12-1-2-12;3-2(4,5)1(6)7/h3-6,11-12,14H,1-2,7-10H2,(H,19,20,22);(H,6,7)
InChIKeyAJOVDTSYRBDLNW-UHFFFAOYSA-N
XLogP1.94
TPSA130.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(cyclopropylmethyl)-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 162650117
6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-methylcyclopropyl]methoxy]-N-(1,1,1-trifluoro-4-hydroxybutan-2-yl)pyrimidine-4-carboxamide
CID 126683555
6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(2R)-2-methylcyclopropyl]methoxy]-N-(1,1,1-trifluoro-4-hydroxybutan-2-yl)pyrimidine-4-carboxamide
CID 126683918
2-cyclopropyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrimidine-4-carboxamide;hydrochloride
CID 120812848
2-cyclopropyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrimidine-4-carboxamide
CID 120812849
(2S)-1-(2-cyclopropylpyrimidine-4-carbonyl)-N-(2,2-difluoroethyl)piperidine-2-carboxamide
CID 137994883
(2-Cyclopropylpyrimidin-4-yl)-[2,2-dimethyl-6-(trifluoromethyl)morpholin-4-yl]methanone
CID 146125863
[3-[4-(Cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155830919
[3-[4-(2-Methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155834258
[3-[4-[Ethyl(methyl)amino]pyrimidin-2-yl]morpholin-4-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155836461
Pyrimidin-4-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155839147
[3-[4-(Cyclopentylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155839593

Frequently Asked Questions

What is the IUPAC name of [3-[4-(cyclopropylmethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-[4-(cyclopropylmethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 155848092) is [3-[4-(cyclopropylmethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-[4-(cyclopropylmethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-[4-(cyclopropylmethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccncn1)N1CCOCC1c1nccc(NCC2CC2)n1.
What is the InChIKey of [3-[4-(cyclopropylmethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is AJOVDTSYRBDLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2.C2HF3O2/c24-17(13-3-5-18-11-21-13)23-7-8-25-10-14(23)16-19-6-4-15(22-16)20-9-12-1-2-12;3-2(4,5)1(6)7/h3-6,11-12,14H,1-2,7-10H2,(H,19,20,22);(H,6,7).
What are the key properties of [3-[4-(cyclopropylmethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[3-[4-(cyclopropylmethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 454.41 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(cyclopropylmethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155848092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).