4-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propyl]-1,4-benzoxazin-3-one

C24H30F3N5O2 — CID 67153039

IUPAC4-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propyl]-1,4-benzoxazin-3-one
SMILESCC(C)(C)c1nc(N2CCN(CCCN3C(=O)COc4ccccc43)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C24H30F3N5O2/c1-23(2,3)22-28-19(24(25,26)27)15-20(29-22)31-13-11-30(12-14-31)9-6-10-32-17-7-4-5-8-18(17)34-16-21(32)33/h4-5,7-8,15H,6,9-14,16H2,1-3H3
InChIKeyVRPZDXRBIWVWGV-UHFFFAOYSA-N
MW477.53 g/mol
LogP3.73
Rot. Bonds5

About 4-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propyl]-1,4-benzoxazin-3-one

4-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propyl]-1,4-benzoxazin-3-one (PubChem CID 67153039) has the molecular formula C24H30F3N5O2 and a molecular weight of 477.53 g/mol. Its IUPAC name is 4-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propyl]-1,4-benzoxazin-3-one
PubChem CID67153039
Molecular FormulaC24H30F3N5O2
Molecular Weight477.53 g/mol
Exact Mass477.24
IUPAC Name4-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propyl]-1,4-benzoxazin-3-one
SMILESCC(C)(C)c1nc(N2CCN(CCCN3C(=O)COc4ccccc43)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C24H30F3N5O2/c1-23(2,3)22-28-19(24(25,26)27)15-20(29-22)31-13-11-30(12-14-31)9-6-10-32-17-7-4-5-8-18(17)34-16-21(32)33/h4-5,7-8,15H,6,9-14,16H2,1-3H3
InChIKeyVRPZDXRBIWVWGV-UHFFFAOYSA-N
XLogP3.73
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4,4-dimethyl-3H-quinolin-2-one;1-(4-chlorobutyl)-4,4-dimethyl-3H-quinolin-2-one
CID 159110517
2-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 133330590
4-[3-(4-aminopiperidin-1-yl)propyl]-1,4-benzoxazin-3-one
CID 46930439
N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1H-indole-2-carboxamide
CID 118710466
but-2-enedioic acid;bis(1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-ethylpyrimidin-2-one)
CID 173066997
4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one
CID 117007291
4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one
CID 133330617
4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-methyl-1,4-benzoxazin-3-one
CID 10739734
4-(5-hydroxypentyl)-1,4-benzoxazin-3-one
CID 62229355
4-[(4-phenylpiperazin-1-yl)methyl]-1,4-benzoxazin-3-one
CID 2729860
methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222
2-[4-[4-(2,6-ditert-butylpyrimidin-4-yl)piperazin-1-yl]butyl]-1H-1,2,4-triazine;2,2,2-trifluoroacetic acid
CID 162016975

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propyl]-1,4-benzoxazin-3-one (CID 67153039) is 4-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propyl]-1,4-benzoxazin-3-one is CC(C)(C)c1nc(N2CCN(CCCN3C(=O)COc4ccccc43)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propyl]-1,4-benzoxazin-3-one?
The InChIKey is VRPZDXRBIWVWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N5O2/c1-23(2,3)22-28-19(24(25,26)27)15-20(29-22)31-13-11-30(12-14-31)9-6-10-32-17-7-4-5-8-18(17)34-16-21(32)33/h4-5,7-8,15H,6,9-14,16H2,1-3H3.
What are the key properties of 4-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propyl]-1,4-benzoxazin-3-one?
4-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propyl]-1,4-benzoxazin-3-one has a molecular weight of 477.53 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 67153039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).