(2S)-1,2-dimethyl-8-[(3,4,5-trifluorophenyl)methoxy]-2,3,4,6-tetrahydropyrimido[1,2-c]pyrimidine

C16H18F3N3O — CID 141407429

IUPAC(2S)-1,2-dimethyl-8-[(3,4,5-trifluorophenyl)methoxy]-2,3,4,6-tetrahydropyrimido[1,2-c]pyrimidine
SMILESC[C@H]1CCN2CN=C(OCc3cc(F)c(F)c(F)c3)C=C2N1C
InChIInChI=1S/C16H18F3N3O/c1-10-3-4-22-9-20-14(7-15(22)21(10)2)23-8-11-5-12(17)16(19)13(18)6-11/h5-7,10H,3-4,8-9H2,1-2H3/t10-/m0/s1
InChIKeyKAGRIYFLMIIITM-JTQLQIEISA-N
MW325.33 g/mol
LogP2.86
Rot. Bonds2

About (2S)-1,2-dimethyl-8-[(3,4,5-trifluorophenyl)methoxy]-2,3,4,6-tetrahydropyrimido[1,2-c]pyrimidine

(2S)-1,2-dimethyl-8-[(3,4,5-trifluorophenyl)methoxy]-2,3,4,6-tetrahydropyrimido[1,2-c]pyrimidine (PubChem CID 141407429) has the molecular formula C16H18F3N3O and a molecular weight of 325.33 g/mol. Its IUPAC name is (2S)-1,2-dimethyl-8-[(3,4,5-trifluorophenyl)methoxy]-2,3,4,6-tetrahydropyrimido[1,2-c]pyrimidine.

Molecular Properties

Compound Name(2S)-1,2-dimethyl-8-[(3,4,5-trifluorophenyl)methoxy]-2,3,4,6-tetrahydropyrimido[1,2-c]pyrimidine
PubChem CID141407429
Molecular FormulaC16H18F3N3O
Molecular Weight325.33 g/mol
Exact Mass325.14
IUPAC Name(2S)-1,2-dimethyl-8-[(3,4,5-trifluorophenyl)methoxy]-2,3,4,6-tetrahydropyrimido[1,2-c]pyrimidine
SMILESC[C@H]1CCN2CN=C(OCc3cc(F)c(F)c(F)c3)C=C2N1C
InChIInChI=1S/C16H18F3N3O/c1-10-3-4-22-9-20-14(7-15(22)21(10)2)23-8-11-5-12(17)16(19)13(18)6-11/h5-7,10H,3-4,8-9H2,1-2H3/t10-/m0/s1
InChIKeyKAGRIYFLMIIITM-JTQLQIEISA-N
XLogP2.86
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2S)-1,2-dimethyl-8-[(3,4,5-trifluorophenyl)methoxy]-2,3,4,6-tetrahydropyrimido[1,2-c]pyrimidine?
The IUPAC name of (2S)-1,2-dimethyl-8-[(3,4,5-trifluorophenyl)methoxy]-2,3,4,6-tetrahydropyrimido[1,2-c]pyrimidine (CID 141407429) is (2S)-1,2-dimethyl-8-[(3,4,5-trifluorophenyl)methoxy]-2,3,4,6-tetrahydropyrimido[1,2-c]pyrimidine.
What is the SMILES notation for (2S)-1,2-dimethyl-8-[(3,4,5-trifluorophenyl)methoxy]-2,3,4,6-tetrahydropyrimido[1,2-c]pyrimidine?
The canonical SMILES for (2S)-1,2-dimethyl-8-[(3,4,5-trifluorophenyl)methoxy]-2,3,4,6-tetrahydropyrimido[1,2-c]pyrimidine is C[C@H]1CCN2CN=C(OCc3cc(F)c(F)c(F)c3)C=C2N1C.
What is the InChIKey of (2S)-1,2-dimethyl-8-[(3,4,5-trifluorophenyl)methoxy]-2,3,4,6-tetrahydropyrimido[1,2-c]pyrimidine?
The InChIKey is KAGRIYFLMIIITM-JTQLQIEISA-N. The full InChI is InChI=1S/C16H18F3N3O/c1-10-3-4-22-9-20-14(7-15(22)21(10)2)23-8-11-5-12(17)16(19)13(18)6-11/h5-7,10H,3-4,8-9H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-1,2-dimethyl-8-[(3,4,5-trifluorophenyl)methoxy]-2,3,4,6-tetrahydropyrimido[1,2-c]pyrimidine?
(2S)-1,2-dimethyl-8-[(3,4,5-trifluorophenyl)methoxy]-2,3,4,6-tetrahydropyrimido[1,2-c]pyrimidine has a molecular weight of 325.33 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,2-dimethyl-8-[(3,4,5-trifluorophenyl)methoxy]-2,3,4,6-tetrahydropyrimido[1,2-c]pyrimidine is sourced from PubChem (CID 141407429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).