2-chloro-N-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propyl]-5-(trifluoromethyl)pyrimidin-4-amine

C16H16ClF3N4O — CID 171828845

IUPAC2-chloro-N-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propyl]-5-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1cnc(Cl)nc1NCCCN1CCOc2ccccc21
InChIInChI=1S/C16H16ClF3N4O/c17-15-22-10-11(16(18,19)20)14(23-15)21-6-3-7-24-8-9-25-13-5-2-1-4-12(13)24/h1-2,4-5,10H,3,6-9H2,(H,21,22,23)
InChIKeyJBOGEPDIYODYNF-UHFFFAOYSA-N
MW372.78 g/mol
LogP3.85
Rot. Bonds5

About 2-chloro-N-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propyl]-5-(trifluoromethyl)pyrimidin-4-amine

2-chloro-N-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propyl]-5-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 171828845) has the molecular formula C16H16ClF3N4O and a molecular weight of 372.78 g/mol. Its IUPAC name is 2-chloro-N-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propyl]-5-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propyl]-5-(trifluoromethyl)pyrimidin-4-amine
PubChem CID171828845
Molecular FormulaC16H16ClF3N4O
Molecular Weight372.78 g/mol
Exact Mass372.10
IUPAC Name2-chloro-N-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propyl]-5-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1cnc(Cl)nc1NCCCN1CCOc2ccccc21
InChIInChI=1S/C16H16ClF3N4O/c17-15-22-10-11(16(18,19)20)14(23-15)21-6-3-7-24-8-9-25-13-5-2-1-4-12(13)24/h1-2,4-5,10H,3,6-9H2,(H,21,22,23)
InChIKeyJBOGEPDIYODYNF-UHFFFAOYSA-N
XLogP3.85
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.78
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(3-pyrrolidin-1-ylpropyl)-5-(trifluoromethyl)pyrimidin-4-amine
CID 165402287
N-benzyl-3-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine
CID 59700590
N-[3-(2,3-dihydroindol-1-yl)propyl]-3-(trifluoromethyl)pyridin-2-amine
CID 112820602
2-[[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 90828656
4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one
CID 133330617
4-[3-[[2-(1-bicyclo[1.1.1]pentanylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 177204390
4-[3-[[2-(cyclopentylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 177204418
4-[3-[[2-(prop-1-en-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155722117
4-(2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid
CID 119134717
2,5-dichloro-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine
CID 79633494
N-[3-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)propyl]cyclopropanamine
CID 113366586
4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(trifluoromethyl)phenol
CID 117219963

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propyl]-5-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propyl]-5-(trifluoromethyl)pyrimidin-4-amine (CID 171828845) is 2-chloro-N-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propyl]-5-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propyl]-5-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propyl]-5-(trifluoromethyl)pyrimidin-4-amine is FC(F)(F)c1cnc(Cl)nc1NCCCN1CCOc2ccccc21.
What is the InChIKey of 2-chloro-N-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propyl]-5-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is JBOGEPDIYODYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N4O/c17-15-22-10-11(16(18,19)20)14(23-15)21-6-3-7-24-8-9-25-13-5-2-1-4-12(13)24/h1-2,4-5,10H,3,6-9H2,(H,21,22,23).
What are the key properties of 2-chloro-N-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propyl]-5-(trifluoromethyl)pyrimidin-4-amine?
2-chloro-N-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propyl]-5-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 372.78 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propyl]-5-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 171828845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).