4-[(3S)-3-phenylmorpholin-4-yl]-N-[(2,3,4-trifluorophenyl)methyl]pyrimidin-2-amine

C21H19F3N4O — CID 10194291

IUPAC4-[(3S)-3-phenylmorpholin-4-yl]-N-[(2,3,4-trifluorophenyl)methyl]pyrimidin-2-amine
SMILESFc1ccc(CNc2nccc(N3CCOC[C@@H]3c3ccccc3)n2)c(F)c1F
InChIInChI=1S/C21H19F3N4O/c22-16-7-6-15(19(23)20(16)24)12-26-21-25-9-8-18(27-21)28-10-11-29-13-17(28)14-4-2-1-3-5-14/h1-9,17H,10-13H2,(H,25,26,27)/t17-/m1/s1
InChIKeyWTJJGOVXDPHYAP-QGZVFWFLSA-N
MW400.40 g/mol
LogP4.08
Rot. Bonds5

About 4-[(3S)-3-phenylmorpholin-4-yl]-N-[(2,3,4-trifluorophenyl)methyl]pyrimidin-2-amine

4-[(3S)-3-phenylmorpholin-4-yl]-N-[(2,3,4-trifluorophenyl)methyl]pyrimidin-2-amine (PubChem CID 10194291) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is 4-[(3S)-3-phenylmorpholin-4-yl]-N-[(2,3,4-trifluorophenyl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3S)-3-phenylmorpholin-4-yl]-N-[(2,3,4-trifluorophenyl)methyl]pyrimidin-2-amine
PubChem CID10194291
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name4-[(3S)-3-phenylmorpholin-4-yl]-N-[(2,3,4-trifluorophenyl)methyl]pyrimidin-2-amine
SMILESFc1ccc(CNc2nccc(N3CCOC[C@@H]3c3ccccc3)n2)c(F)c1F
InChIInChI=1S/C21H19F3N4O/c22-16-7-6-15(19(23)20(16)24)12-26-21-25-9-8-18(27-21)28-10-11-29-13-17(28)14-4-2-1-3-5-14/h1-9,17H,10-13H2,(H,25,26,27)/t17-/m1/s1
InChIKeyWTJJGOVXDPHYAP-QGZVFWFLSA-N
XLogP4.08
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-phenylmorpholin-4-yl]-N-[(2,3,4-trifluorophenyl)methyl]pyrimidin-2-amine?
The IUPAC name of 4-[(3S)-3-phenylmorpholin-4-yl]-N-[(2,3,4-trifluorophenyl)methyl]pyrimidin-2-amine (CID 10194291) is 4-[(3S)-3-phenylmorpholin-4-yl]-N-[(2,3,4-trifluorophenyl)methyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[(3S)-3-phenylmorpholin-4-yl]-N-[(2,3,4-trifluorophenyl)methyl]pyrimidin-2-amine?
The canonical SMILES for 4-[(3S)-3-phenylmorpholin-4-yl]-N-[(2,3,4-trifluorophenyl)methyl]pyrimidin-2-amine is Fc1ccc(CNc2nccc(N3CCOC[C@@H]3c3ccccc3)n2)c(F)c1F.
What is the InChIKey of 4-[(3S)-3-phenylmorpholin-4-yl]-N-[(2,3,4-trifluorophenyl)methyl]pyrimidin-2-amine?
The InChIKey is WTJJGOVXDPHYAP-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H19F3N4O/c22-16-7-6-15(19(23)20(16)24)12-26-21-25-9-8-18(27-21)28-10-11-29-13-17(28)14-4-2-1-3-5-14/h1-9,17H,10-13H2,(H,25,26,27)/t17-/m1/s1.
What are the key properties of 4-[(3S)-3-phenylmorpholin-4-yl]-N-[(2,3,4-trifluorophenyl)methyl]pyrimidin-2-amine?
4-[(3S)-3-phenylmorpholin-4-yl]-N-[(2,3,4-trifluorophenyl)methyl]pyrimidin-2-amine has a molecular weight of 400.40 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-phenylmorpholin-4-yl]-N-[(2,3,4-trifluorophenyl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 10194291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).