N-(3-methoxy-4-morpholin-4-ylphenyl)-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C25H26F3N5O3 — CID 175754123

IUPACN-(3-methoxy-4-morpholin-4-ylphenyl)-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCOc1cc(Nc2ncc(C(F)(F)F)c(N3OCCC3c3ccccc3)n2)ccc1N1CCOCC1
InChIInChI=1S/C25H26F3N5O3/c1-34-22-15-18(7-8-21(22)32-10-13-35-14-11-32)30-24-29-16-19(25(26,27)28)23(31-24)33-20(9-12-36-33)17-5-3-2-4-6-17/h2-8,15-16,20H,9-14H2,1H3,(H,29,30,31)
InChIKeyZTZTUVXUBBXZTB-UHFFFAOYSA-N
MW501.51 g/mol
LogP4.97
Rot. Bonds6

About N-(3-methoxy-4-morpholin-4-ylphenyl)-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine

N-(3-methoxy-4-morpholin-4-ylphenyl)-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 175754123) has the molecular formula C25H26F3N5O3 and a molecular weight of 501.51 g/mol. Its IUPAC name is N-(3-methoxy-4-morpholin-4-ylphenyl)-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-methoxy-4-morpholin-4-ylphenyl)-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID175754123
Molecular FormulaC25H26F3N5O3
Molecular Weight501.51 g/mol
Exact Mass501.20
IUPAC NameN-(3-methoxy-4-morpholin-4-ylphenyl)-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCOc1cc(Nc2ncc(C(F)(F)F)c(N3OCCC3c3ccccc3)n2)ccc1N1CCOCC1
InChIInChI=1S/C25H26F3N5O3/c1-34-22-15-18(7-8-21(22)32-10-13-35-14-11-32)30-24-29-16-19(25(26,27)28)23(31-24)33-20(9-12-36-33)17-5-3-2-4-6-17/h2-8,15-16,20H,9-14H2,1H3,(H,29,30,31)
InChIKeyZTZTUVXUBBXZTB-UHFFFAOYSA-N
XLogP4.97
TPSA71.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-4-morpholin-4-ylphenyl)-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-(3-methoxy-4-morpholin-4-ylphenyl)-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 175754123) is N-(3-methoxy-4-morpholin-4-ylphenyl)-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-(3-methoxy-4-morpholin-4-ylphenyl)-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-(3-methoxy-4-morpholin-4-ylphenyl)-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is COc1cc(Nc2ncc(C(F)(F)F)c(N3OCCC3c3ccccc3)n2)ccc1N1CCOCC1.
What is the InChIKey of N-(3-methoxy-4-morpholin-4-ylphenyl)-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is ZTZTUVXUBBXZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O3/c1-34-22-15-18(7-8-21(22)32-10-13-35-14-11-32)30-24-29-16-19(25(26,27)28)23(31-24)33-20(9-12-36-33)17-5-3-2-4-6-17/h2-8,15-16,20H,9-14H2,1H3,(H,29,30,31).
What are the key properties of N-(3-methoxy-4-morpholin-4-ylphenyl)-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
N-(3-methoxy-4-morpholin-4-ylphenyl)-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 501.51 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-4-morpholin-4-ylphenyl)-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 175754123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).