[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-methyl-3,7a-dihydrocyclopenta[d]pyrimidin-6-yl]-morpholin-4-ylmethanone

C22H24F3N5O2 — CID 164755057

IUPAC[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-methyl-3,7a-dihydrocyclopenta[d]pyrimidin-6-yl]-morpholin-4-ylmethanone
SMILESCC1=NC2C=C(C(=O)N3CCOCC3)C=C2/C(=N/[C@H](C)c2cc(N)cc(C(F)(F)F)c2)N1
InChIInChI=1S/C22H24F3N5O2/c1-12(14-7-16(22(23,24)25)11-17(26)8-14)27-20-18-9-15(10-19(18)28-13(2)29-20)21(31)30-3-5-32-6-4-30/h7-12,19H,3-6,26H2,1-2H3,(H,27,28,29)/t12-,19?/m1/s1
InChIKeyPPASFKCOCUODTL-ISGGMURCSA-N
MW447.46 g/mol
LogP2.86
Rot. Bonds3

About [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-methyl-3,7a-dihydrocyclopenta[d]pyrimidin-6-yl]-morpholin-4-ylmethanone

[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-methyl-3,7a-dihydrocyclopenta[d]pyrimidin-6-yl]-morpholin-4-ylmethanone (PubChem CID 164755057) has the molecular formula C22H24F3N5O2 and a molecular weight of 447.46 g/mol. Its IUPAC name is [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-methyl-3,7a-dihydrocyclopenta[d]pyrimidin-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-methyl-3,7a-dihydrocyclopenta[d]pyrimidin-6-yl]-morpholin-4-ylmethanone
PubChem CID164755057
Molecular FormulaC22H24F3N5O2
Molecular Weight447.46 g/mol
Exact Mass447.19
IUPAC Name[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-methyl-3,7a-dihydrocyclopenta[d]pyrimidin-6-yl]-morpholin-4-ylmethanone
SMILESCC1=NC2C=C(C(=O)N3CCOCC3)C=C2/C(=N/[C@H](C)c2cc(N)cc(C(F)(F)F)c2)N1
InChIInChI=1S/C22H24F3N5O2/c1-12(14-7-16(22(23,24)25)11-17(26)8-14)27-20-18-9-15(10-19(18)28-13(2)29-20)21(31)30-3-5-32-6-4-30/h7-12,19H,3-6,26H2,1-2H3,(H,27,28,29)/t12-,19?/m1/s1
InChIKeyPPASFKCOCUODTL-ISGGMURCSA-N
XLogP2.86
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-morpholin-4-yl-4-oxo-9-[1-[3-(trifluoromethyl)anilino]ethyl]pyrido[1,2-a]pyrimidine-7-carboxamide
CID 118709717
US11168102, Example 8.
CID 162680082
US20240051956, Example 16
CID 164555173
N-[3-(difluoromethyl)-4-fluorophenyl]-2-[1-methyl-4-(morpholin-4-yl)-6-oxo-1,6-dihydropyrimidin-2-yl]acetamide
CID 49854224
7-Methyl-2-morpholin-4-yl-9-[1-[3-(trifluoromethyl)anilino]ethyl]pyrido[1,2-a]pyrimidin-4-one
CID 66839817
N-(4-fluoro-3-methylphenyl)-2-(1-methyl-4-morpholin-4-yl-6-oxopyrimidin-2-yl)acetamide
CID 123890147
N-[3-(difluoromethyl)-4-fluorophenyl]-2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyrimidin-2-yl]acetamide
CID 136041781
2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyrimidin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 136352179
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(4-morpholin-4-ylbut-1-en-2-yl)pyrido[4,3-d]pyrimidin-7-one
CID 138750796
(E)-3-[(N-methyl-C-phenylcarbonimidoyl)-(3-morpholin-4-ylpropyl)amino]-N-[3-(trifluoromethyl)phenyl]but-2-enamide
CID 144462744
1-acetyl-N'-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-(trifluoromethyl)phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 153715776
[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 155686409

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-methyl-3,7a-dihydrocyclopenta[d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-methyl-3,7a-dihydrocyclopenta[d]pyrimidin-6-yl]-morpholin-4-ylmethanone (CID 164755057) is [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-methyl-3,7a-dihydrocyclopenta[d]pyrimidin-6-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-methyl-3,7a-dihydrocyclopenta[d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-methyl-3,7a-dihydrocyclopenta[d]pyrimidin-6-yl]-morpholin-4-ylmethanone is CC1=NC2C=C(C(=O)N3CCOCC3)C=C2/C(=N/[C@H](C)c2cc(N)cc(C(F)(F)F)c2)N1.
What is the InChIKey of [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-methyl-3,7a-dihydrocyclopenta[d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
The InChIKey is PPASFKCOCUODTL-ISGGMURCSA-N. The full InChI is InChI=1S/C22H24F3N5O2/c1-12(14-7-16(22(23,24)25)11-17(26)8-14)27-20-18-9-15(10-19(18)28-13(2)29-20)21(31)30-3-5-32-6-4-30/h7-12,19H,3-6,26H2,1-2H3,(H,27,28,29)/t12-,19?/m1/s1.
What are the key properties of [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-methyl-3,7a-dihydrocyclopenta[d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-methyl-3,7a-dihydrocyclopenta[d]pyrimidin-6-yl]-morpholin-4-ylmethanone has a molecular weight of 447.46 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-methyl-3,7a-dihydrocyclopenta[d]pyrimidin-6-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 164755057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).